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/EGFR_2-70362b7e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EGFR_2-70362b7e/inputs/seq.fa: 2 curr_seq: _CCUUAGCAGUCUUAUCUAAUU_ curr_seq: _UUAGAUAAGACUGCUAAGGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUUAGCAGUCUUAUCUAAUU chainId: B, chainSeq: UUAGAUAAGACUGCUAAGGCA 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/EGFR_2-70362b7e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EGFR_2-70362b7e/inputs/seq.fa: 2 curr_seq: _CCUUAGCAGUCUUAUCUAAUU_ curr_seq: _UUAGAUAAGACUGCUAAGGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUUAGCAGUCUUAUCUAAUU chainId: B, chainSeq: UUAGAUAAGACUGCUAAGGCA 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/EGFR_2-70362b7e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EGFR_2-70362b7e/inputs/seq.fa: 2 curr_seq: _CCUUAGCAGUCUUAUCUAAUU_ curr_seq: _UUAGAUAAGACUGCUAAGGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUUAGCAGUCUUAUCUAAUU chainId: B, chainSeq: UUAGAUAAGACUGCUAAGGCA 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/EGFR_2-70362b7e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EGFR_2-70362b7e/inputs/seq.fa: 2 curr_seq: _CCUUAGCAGUCUUAUCUAAUU_ curr_seq: _UUAGAUAAGACUGCUAAGGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUUAGCAGUCUUAUCUAAUU chainId: B, chainSeq: UUAGAUAAGACUGCUAAGGCA 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/EGFR_2-70362b7e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EGFR_2-70362b7e/inputs/seq.fa: 2 curr_seq: _CCUUAGCAGUCUUAUCUAAUU_ curr_seq: _UUAGAUAAGACUGCUAAGGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUUAGCAGUCUUAUCUAAUU chainId: B, chainSeq: UUAGAUAAGACUGCUAAGGCA 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/EGFR_2-70362b7e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EGFR_2-70362b7e/inputs/seq.fa: 2 curr_seq: _CCUUAGCAGUCUUAUCUAAUU_ curr_seq: _UUAGAUAAGACUGCUAAGGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUUAGCAGUCUUAUCUAAUU chainId: B, chainSeq: UUAGAUAAGACUGCUAAGGCA 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/EGFR_2-70362b7e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EGFR_2-70362b7e/inputs/seq.fa: 2 curr_seq: _CCUUAGCAGUCUUAUCUAAUU_ curr_seq: _UUAGAUAAGACUGCUAAGGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUUAGCAGUCUUAUCUAAUU chainId: B, chainSeq: UUAGAUAAGACUGCUAAGGCA 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/EGFR_2-70362b7e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EGFR_2-70362b7e/inputs/seq.fa: 2 curr_seq: _CCUUAGCAGUCUUAUCUAAUU_ curr_seq: _UUAGAUAAGACUGCUAAGGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUUAGCAGUCUUAUCUAAUU chainId: B, chainSeq: UUAGAUAAGACUGCUAAGGCA 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/EGFR_2-70362b7e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EGFR_2-70362b7e/inputs/seq.fa: 2 curr_seq: _CCUUAGCAGUCUUAUCUAAUU_ curr_seq: _UUAGAUAAGACUGCUAAGGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUUAGCAGUCUUAUCUAAUU chainId: B, chainSeq: UUAGAUAAGACUGCUAAGGCA 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/EGFR_2-70362b7e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EGFR_2-70362b7e/inputs/seq.fa: 2 curr_seq: _CCUUAGCAGUCUUAUCUAAUU_ curr_seq: _UUAGAUAAGACUGCUAAGGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUUAGCAGUCUUAUCUAAUU chainId: B, chainSeq: UUAGAUAAGACUGCUAAGGCA 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: 646.851090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.851090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.393239 (E_RNA) where: Base-Base interactions energy: -2.633 where: short stacking energy: -2.633 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: 748.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.510 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 646.851090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.851090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.393239 (E_RNA) where: Base-Base interactions energy: -2.633 where: short stacking energy: -2.633 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: 748.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 646.851090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.851090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.393239 (E_RNA) where: Base-Base interactions energy: -2.633 where: short stacking energy: -2.633 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: 748.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 646.851090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.851090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.393239 (E_RNA) where: Base-Base interactions energy: -2.633 where: short stacking energy: -2.633 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: 748.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 646.851090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.851090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.393239 (E_RNA) where: Base-Base interactions energy: -2.633 where: short stacking energy: -2.633 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: 748.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.510 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 646.851090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.851090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.393239 (E_RNA) where: Base-Base interactions energy: -2.633 where: short stacking energy: -2.633 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: 748.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.510 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 646.851090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.851090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.393239 (E_RNA) where: Base-Base interactions energy: -2.633 where: short stacking energy: -2.633 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: 748.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.510 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 646.851090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.851090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.393239 (E_RNA) where: Base-Base interactions energy: -2.633 where: short stacking energy: -2.633 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: 748.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.510 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 646.851090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.851090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.393239 (E_RNA) where: Base-Base interactions energy: -2.633 where: short stacking energy: -2.633 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: 748.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.510 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 646.851090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.851090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.393239 (E_RNA) where: Base-Base interactions energy: -2.633 where: short stacking energy: -2.633 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: 748.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.510 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -336.860278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.860278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.811638 (E_RNA) where: Base-Base interactions energy: -235.677 where: short stacking energy: -89.334 Base-Backbone interact. energy: -0.033 local terms energy: -109.215742 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -360.584732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.584732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.827024 (E_RNA) where: Base-Base interactions energy: -257.840 where: short stacking energy: -80.920 Base-Backbone interact. energy: -0.115 local terms energy: -108.002508 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -307.131061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.131061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.491068 (E_RNA) where: Base-Base interactions energy: -210.003 where: short stacking energy: -70.808 Base-Backbone interact. energy: -0.397 local terms energy: -106.091319 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 9.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -371.016444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.016444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.080076 (E_RNA) where: Base-Base interactions energy: -265.773 where: short stacking energy: -96.081 Base-Backbone interact. energy: -0.316 local terms energy: -115.215277 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -369.027919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.027919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.806357 (E_RNA) where: Base-Base interactions energy: -261.788 where: short stacking energy: -105.416 Base-Backbone interact. energy: -0.192 local terms energy: -118.775507 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -26.374 Dist. restrs. and SS energy: 10.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -371.056729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.056729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.629520 (E_RNA) where: Base-Base interactions energy: -271.144 where: short stacking energy: -99.858 Base-Backbone interact. energy: -0.410 local terms energy: -105.075297 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -28.691 Dist. restrs. and SS energy: 5.573 (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: 2 Temperature: 1.200000 Total energy: -293.866866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.866866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.891376 (E_RNA) where: Base-Base interactions energy: -216.766 where: short stacking energy: -75.781 Base-Backbone interact. energy: 0.499 local terms energy: -88.624257 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -2.787 tors. eta vs tors. theta energy: -15.677 Dist. restrs. and SS energy: 11.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -300.198653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.198653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.409310 (E_RNA) where: Base-Base interactions energy: -217.617 where: short stacking energy: -79.462 Base-Backbone interact. energy: -0.279 local terms energy: -88.513302 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -313.582671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.582671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.647682 (E_RNA) where: Base-Base interactions energy: -212.706 where: short stacking energy: -81.687 Base-Backbone interact. energy: -0.036 local terms energy: -112.957222 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: 12.065 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -201.148353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.148353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.866651 (E_RNA) where: Base-Base interactions energy: -139.904 where: short stacking energy: -62.660 Base-Backbone interact. energy: -0.495 local terms energy: -82.467089 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 21.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -380.749455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.749455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.606258 (E_RNA) where: Base-Base interactions energy: -260.617 where: short stacking energy: -84.959 Base-Backbone interact. energy: -0.172 local terms energy: -121.816590 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -343.841804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.841804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.635997 (E_RNA) where: Base-Base interactions energy: -234.523 where: short stacking energy: -78.128 Base-Backbone interact. energy: -0.111 local terms energy: -113.419202 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -339.558188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.558188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.363076 (E_RNA) where: Base-Base interactions energy: -239.560 where: short stacking energy: -80.743 Base-Backbone interact. energy: -0.544 local terms energy: -110.259067 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 10.805 (S_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: -418.588847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.588847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.763257 (E_RNA) where: Base-Base interactions energy: -311.606 where: short stacking energy: -111.503 Base-Backbone interact. energy: -0.110 local terms energy: -113.912179 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: 6.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -368.632022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.632022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.689854 (E_RNA) where: Base-Base interactions energy: -278.447 where: short stacking energy: -95.040 Base-Backbone interact. energy: -0.559 local terms energy: -100.249566 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 8.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.566 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -375.046426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.046426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.618493 (E_RNA) where: Base-Base interactions energy: -264.020 where: short stacking energy: -106.779 Base-Backbone interact. energy: 3.232 local terms energy: -124.847649 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 10.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -336.732121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.732121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.537477 (E_RNA) where: Base-Base interactions energy: -244.466 where: short stacking energy: -88.711 Base-Backbone interact. energy: -0.264 local terms energy: -103.807199 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 11.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -335.864170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.864170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.974592 (E_RNA) where: Base-Base interactions energy: -244.698 where: short stacking energy: -82.547 Base-Backbone interact. energy: -1.390 local terms energy: -97.887045 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -324.270865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.270865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.836655 (E_RNA) where: Base-Base interactions energy: -235.251 where: short stacking energy: -83.006 Base-Backbone interact. energy: 0.466 local terms energy: -97.131635 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -271.820744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.820744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.558893 (E_RNA) where: Base-Base interactions energy: -174.197 where: short stacking energy: -78.171 Base-Backbone interact. energy: -0.459 local terms energy: -105.586180 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -363.791933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.791933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.873497 (E_RNA) where: Base-Base interactions energy: -257.716 where: short stacking energy: -83.433 Base-Backbone interact. energy: -0.058 local terms energy: -111.098730 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 5.082 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -382.479376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.479376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.783932 (E_RNA) where: Base-Base interactions energy: -282.798 where: short stacking energy: -92.453 Base-Backbone interact. energy: -0.302 local terms energy: -102.683448 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -438.863800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.863800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.533286 (E_RNA) where: Base-Base interactions energy: -313.485 where: short stacking energy: -116.519 Base-Backbone interact. energy: -0.312 local terms energy: -133.882869 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: 5.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -342.978964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.978964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.314897 (E_RNA) where: Base-Base interactions energy: -237.574 where: short stacking energy: -89.236 Base-Backbone interact. energy: -0.114 local terms energy: -113.627633 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 8.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -412.917169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.917169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.853631 (E_RNA) where: Base-Base interactions energy: -321.920 where: short stacking energy: -106.854 Base-Backbone interact. energy: 0.009 local terms energy: -92.942696 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -2.859 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -371.370786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.370786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.130406 (E_RNA) where: Base-Base interactions energy: -268.566 where: short stacking energy: -93.132 Base-Backbone interact. energy: -1.153 local terms energy: -106.679122 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -23.024 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -383.136322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.136322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.520850 (E_RNA) where: Base-Base interactions energy: -265.376 where: short stacking energy: -96.557 Base-Backbone interact. energy: -0.769 local terms energy: -127.730101 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 8.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.355 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -329.562087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.562087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.078463 (E_RNA) where: Base-Base interactions energy: -234.556 where: short stacking energy: -92.352 Base-Backbone interact. energy: 2.623 local terms energy: -115.144933 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -18.892 Dist. restrs. and SS energy: 17.516 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -273.368931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.368931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.719968 (E_RNA) where: Base-Base interactions energy: -189.386 where: short stacking energy: -67.401 Base-Backbone interact. energy: -0.317 local terms energy: -95.016378 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -16.103 Dist. restrs. and SS energy: 11.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -342.695543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.695543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.634589 (E_RNA) where: Base-Base interactions energy: -243.166 where: short stacking energy: -89.799 Base-Backbone interact. energy: -0.075 local terms energy: -106.899599 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.506 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -361.249427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.249427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.682302 (E_RNA) where: Base-Base interactions energy: -257.801 where: short stacking energy: -82.301 Base-Backbone interact. energy: -0.200 local terms energy: -112.253806 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -19.620 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.572 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -438.200265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.200265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.070441 (E_RNA) where: Base-Base interactions energy: -315.053 where: short stacking energy: -114.677 Base-Backbone interact. energy: -0.073 local terms energy: -127.944204 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -375.094087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.094087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.681746 (E_RNA) where: Base-Base interactions energy: -272.741 where: short stacking energy: -97.795 Base-Backbone interact. energy: -1.318 local terms energy: -107.353135 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -434.740347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.740347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.854950 (E_RNA) where: Base-Base interactions energy: -328.267 where: short stacking energy: -116.748 Base-Backbone interact. energy: 1.378 local terms energy: -108.966508 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -27.172 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: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -328.886499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.886499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.659848 (E_RNA) where: Base-Base interactions energy: -227.736 where: short stacking energy: -89.765 Base-Backbone interact. energy: -0.595 local terms energy: -111.328671 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -25.500 Dist. restrs. and SS energy: 10.773 (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: 5 Temperature: 1.150000 Total energy: -395.051781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.051781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.906555 (E_RNA) where: Base-Base interactions energy: -280.140 where: short stacking energy: -103.224 Base-Backbone interact. energy: 0.026 local terms energy: -121.792773 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -377.847268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.847268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.525516 (E_RNA) where: Base-Base interactions energy: -283.366 where: short stacking energy: -98.716 Base-Backbone interact. energy: -1.191 local terms energy: -100.968357 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -308.910337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.910337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.461203 (E_RNA) where: Base-Base interactions energy: -225.084 where: short stacking energy: -85.927 Base-Backbone interact. energy: -0.854 local terms energy: -100.907604 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 16.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -328.172271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.172271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.990743 (E_RNA) where: Base-Base interactions energy: -226.223 where: short stacking energy: -84.068 Base-Backbone interact. energy: -0.434 local terms energy: -108.366829 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -341.478874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.478874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.967848 (E_RNA) where: Base-Base interactions energy: -238.399 where: short stacking energy: -84.320 Base-Backbone interact. energy: -0.700 local terms energy: -108.868647 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 6.489 (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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -462.433878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.433878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.026148 (E_RNA) where: Base-Base interactions energy: -330.342 where: short stacking energy: -120.602 Base-Backbone interact. energy: -0.040 local terms energy: -134.862102 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -352.360778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.360778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.377987 (E_RNA) where: Base-Base interactions energy: -250.262 where: short stacking energy: -90.173 Base-Backbone interact. energy: -0.900 local terms energy: -114.215392 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -24.449 Dist. restrs. and SS energy: 13.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -439.031456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.031456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.107339 (E_RNA) where: Base-Base interactions energy: -321.391 where: short stacking energy: -113.829 Base-Backbone interact. energy: -0.072 local terms energy: -119.643669 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -371.197273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.197273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.637794 (E_RNA) where: Base-Base interactions energy: -252.316 where: short stacking energy: -98.318 Base-Backbone interact. energy: -0.628 local terms energy: -129.693819 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: 11.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -395.979687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.979687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.474349 (E_RNA) where: Base-Base interactions energy: -291.027 where: short stacking energy: -105.108 Base-Backbone interact. energy: -0.274 local terms energy: -111.172885 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -28.370 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -328.211857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.211857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.056228 (E_RNA) where: Base-Base interactions energy: -234.073 where: short stacking energy: -77.694 Base-Backbone interact. energy: -0.177 local terms energy: -104.981311 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -9.768 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 10.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -364.378607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.378607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.227645 (E_RNA) where: Base-Base interactions energy: -248.179 where: short stacking energy: -99.988 Base-Backbone interact. energy: -0.446 local terms energy: -125.264391 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -372.803683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.803683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.894405 (E_RNA) where: Base-Base interactions energy: -270.170 where: short stacking energy: -96.275 Base-Backbone interact. energy: -0.184 local terms energy: -110.884679 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -21.543 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -363.039082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.039082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.078041 (E_RNA) where: Base-Base interactions energy: -261.853 where: short stacking energy: -98.126 Base-Backbone interact. energy: -0.133 local terms energy: -110.460228 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 9.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -304.533126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.533126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.672998 (E_RNA) where: Base-Base interactions energy: -221.311 where: short stacking energy: -80.521 Base-Backbone interact. energy: -0.188 local terms energy: -96.173758 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 13.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -478.434780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.434780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.855538 (E_RNA) where: Base-Base interactions energy: -337.935 where: short stacking energy: -119.094 Base-Backbone interact. energy: -0.704 local terms energy: -141.216533 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -34.837 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: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -458.365466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.365466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.556447 (E_RNA) where: Base-Base interactions energy: -342.055 where: short stacking energy: -121.052 Base-Backbone interact. energy: 0.289 local terms energy: -117.790401 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -361.907737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.907737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.516943 (E_RNA) where: Base-Base interactions energy: -264.162 where: short stacking energy: -93.006 Base-Backbone interact. energy: -0.851 local terms energy: -109.503467 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 12.609 (S_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: 7 Temperature: 1.050000 Total energy: -429.330511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.330511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.698329 (E_RNA) where: Base-Base interactions energy: -300.454 where: short stacking energy: -128.906 Base-Backbone interact. energy: -0.807 local terms energy: -138.084028 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 9.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -381.062958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.062958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.651825 (E_RNA) where: Base-Base interactions energy: -282.580 where: short stacking energy: -93.520 Base-Backbone interact. energy: -1.022 local terms energy: -106.123406 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 8.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -410.709185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.709185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.924301 (E_RNA) where: Base-Base interactions energy: -291.730 where: short stacking energy: -113.127 Base-Backbone interact. energy: 0.197 local terms energy: -127.390869 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -330.186831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.186831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.171541 (E_RNA) where: Base-Base interactions energy: -238.508 where: short stacking energy: -94.232 Base-Backbone interact. energy: -1.604 local terms energy: -100.059195 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 9.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -380.944172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.944172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.949059 (E_RNA) where: Base-Base interactions energy: -272.659 where: short stacking energy: -101.958 Base-Backbone interact. energy: -0.522 local terms energy: -114.767999 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -370.908892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.908892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.185426 (E_RNA) where: Base-Base interactions energy: -276.778 where: short stacking energy: -102.908 Base-Backbone interact. energy: -1.153 local terms energy: -102.649415 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -7.772 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 9.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -379.417803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.417803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.007635 (E_RNA) where: Base-Base interactions energy: -276.811 where: short stacking energy: -109.469 Base-Backbone interact. energy: -0.129 local terms energy: -111.067024 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 8.590 (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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -481.946087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.946087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.155237 (E_RNA) where: Base-Base interactions energy: -350.725 where: short stacking energy: -139.161 Base-Backbone interact. energy: 0.728 local terms energy: -136.158495 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -35.320 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: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -463.878034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.878034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.723991 (E_RNA) where: Base-Base interactions energy: -344.715 where: short stacking energy: -123.596 Base-Backbone interact. energy: -0.022 local terms energy: -119.987257 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -435.762265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.762265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.227940 (E_RNA) where: Base-Base interactions energy: -298.700 where: short stacking energy: -112.303 Base-Backbone interact. energy: -0.247 local terms energy: -143.280414 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -359.638985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.638985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.210878 (E_RNA) where: Base-Base interactions energy: -263.933 where: short stacking energy: -96.191 Base-Backbone interact. energy: -1.220 local terms energy: -111.057461 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 16.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -427.398369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.398369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.159302 (E_RNA) where: Base-Base interactions energy: -305.339 where: short stacking energy: -117.596 Base-Backbone interact. energy: -0.621 local terms energy: -128.723444 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -371.094963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.094963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.065447 (E_RNA) where: Base-Base interactions energy: -269.919 where: short stacking energy: -99.726 Base-Backbone interact. energy: 0.893 local terms energy: -109.039025 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 6.970 (S_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: 8 Temperature: 1.200000 Total energy: -401.333719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.333719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.568439 (E_RNA) where: Base-Base interactions energy: -303.062 where: short stacking energy: -119.590 Base-Backbone interact. energy: 0.921 local terms energy: -106.427325 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 7.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -297.527305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.527305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.524449 (E_RNA) where: Base-Base interactions energy: -210.832 where: short stacking energy: -65.073 Base-Backbone interact. energy: -0.898 local terms energy: -102.793620 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 16.997 (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: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -375.922588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.922588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.874697 (E_RNA) where: Base-Base interactions energy: -269.025 where: short stacking energy: -106.143 Base-Backbone interact. energy: -0.251 local terms energy: -114.598279 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -431.356920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.356920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.338118 (E_RNA) where: Base-Base interactions energy: -330.621 where: short stacking energy: -125.180 Base-Backbone interact. energy: -0.184 local terms energy: -101.533142 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -36.423 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: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -486.431350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.431350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.342977 (E_RNA) where: Base-Base interactions energy: -350.382 where: short stacking energy: -131.141 Base-Backbone interact. energy: 1.462 local terms energy: -143.423218 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 5.912 (S_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: 9 Temperature: 0.950000 Total energy: -467.593852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.593852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.062208 (E_RNA) where: Base-Base interactions energy: -330.693 where: short stacking energy: -116.896 Base-Backbone interact. energy: 1.781 local terms energy: -141.149766 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -441.743030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.743030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.796054 (E_RNA) where: Base-Base interactions energy: -322.869 where: short stacking energy: -124.674 Base-Backbone interact. energy: 1.181 local terms energy: -129.107314 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 9.053 (S_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: 9 Temperature: 1.050000 Total energy: -440.549968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.549968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.368991 (E_RNA) where: Base-Base interactions energy: -312.627 where: short stacking energy: -121.043 Base-Backbone interact. energy: -0.866 local terms energy: -134.875806 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 7.819 (S_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: -330.891758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.891758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.104909 (E_RNA) where: Base-Base interactions energy: -238.785 where: short stacking energy: -97.551 Base-Backbone interact. energy: -2.688 local terms energy: -107.631752 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 18.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -389.064276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.064276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.352483 (E_RNA) where: Base-Base interactions energy: -277.408 where: short stacking energy: -99.217 Base-Backbone interact. energy: -2.270 local terms energy: -117.673828 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 8.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -373.096836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.096836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.847497 (E_RNA) where: Base-Base interactions energy: -274.078 where: short stacking energy: -91.905 Base-Backbone interact. energy: -0.086 local terms energy: -103.948506 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -385.827008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.827008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.773498 (E_RNA) where: Base-Base interactions energy: -274.857 where: short stacking energy: -109.003 Base-Backbone interact. energy: 1.171 local terms energy: -121.087369 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 8.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -317.544646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.544646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.844850 (E_RNA) where: Base-Base interactions energy: -225.704 where: short stacking energy: -86.496 Base-Backbone interact. energy: -0.791 local terms energy: -102.349660 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 11.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -457.804216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.804216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.512966 (E_RNA) where: Base-Base interactions energy: -339.155 where: short stacking energy: -123.722 Base-Backbone interact. energy: -0.055 local terms energy: -119.302888 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -490.246997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.246997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.168296 (E_RNA) where: Base-Base interactions energy: -362.091 where: short stacking energy: -137.905 Base-Backbone interact. energy: -0.131 local terms energy: -133.947051 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -467.312213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.312213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.614774 (E_RNA) where: Base-Base interactions energy: -334.632 where: short stacking energy: -121.170 Base-Backbone interact. energy: 0.275 local terms energy: -134.258013 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -29.719 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: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -456.319424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.319424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.749095 (E_RNA) where: Base-Base interactions energy: -327.236 where: short stacking energy: -126.314 Base-Backbone interact. energy: -0.734 local terms energy: -135.027444 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -437.393386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.393386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.715782 (E_RNA) where: Base-Base interactions energy: -303.353 where: short stacking energy: -113.824 Base-Backbone interact. energy: -1.613 local terms energy: -139.749161 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -403.240509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.240509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.762855 (E_RNA) where: Base-Base interactions energy: -298.916 where: short stacking energy: -111.333 Base-Backbone interact. energy: -1.489 local terms energy: -112.357540 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 9.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -337.349279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.349279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.051154 (E_RNA) where: Base-Base interactions energy: -248.050 where: short stacking energy: -98.108 Base-Backbone interact. energy: 1.096 local terms energy: -106.097043 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 15.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -418.630578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.630578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.235176 (E_RNA) where: Base-Base interactions energy: -308.102 where: short stacking energy: -103.447 Base-Backbone interact. energy: 0.298 local terms energy: -116.431665 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -376.734692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.734692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.218630 (E_RNA) where: Base-Base interactions energy: -275.981 where: short stacking energy: -114.246 Base-Backbone interact. energy: -0.908 local terms energy: -109.329697 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 9.484 (S_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: 10 Temperature: 1.300000 Total energy: -500.543644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.543644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.710972 (E_RNA) where: Base-Base interactions energy: -370.973 where: short stacking energy: -143.997 Base-Backbone interact. energy: -0.004 local terms energy: -129.733967 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -330.590733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.590733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.666212 (E_RNA) where: Base-Base interactions energy: -232.733 where: short stacking energy: -84.133 Base-Backbone interact. energy: -0.295 local terms energy: -106.343129 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 8.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -492.667282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.667282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.367705 (E_RNA) where: Base-Base interactions energy: -361.209 where: short stacking energy: -139.096 Base-Backbone interact. energy: -0.065 local terms energy: -137.093823 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -465.195741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.195741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.522191 (E_RNA) where: Base-Base interactions energy: -344.092 where: short stacking energy: -123.150 Base-Backbone interact. energy: -0.148 local terms energy: -123.341110 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -458.560082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.560082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.115710 (E_RNA) where: Base-Base interactions energy: -325.146 where: short stacking energy: -123.975 Base-Backbone interact. energy: -0.500 local terms energy: -135.469038 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -40.932 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: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -449.608579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.608579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.838714 (E_RNA) where: Base-Base interactions energy: -322.249 where: short stacking energy: -120.234 Base-Backbone interact. energy: -0.519 local terms energy: -132.070967 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -401.139410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.139410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.781984 (E_RNA) where: Base-Base interactions energy: -293.264 where: short stacking energy: -102.685 Base-Backbone interact. energy: -0.322 local terms energy: -112.195795 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -22.934 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: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -445.821339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.821339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.275169 (E_RNA) where: Base-Base interactions energy: -326.809 where: short stacking energy: -124.001 Base-Backbone interact. energy: -1.012 local terms energy: -121.454729 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -407.713031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.713031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.473649 (E_RNA) where: Base-Base interactions energy: -275.779 where: short stacking energy: -107.473 Base-Backbone interact. energy: -0.144 local terms energy: -138.551025 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -514.858531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.858531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.207098 (E_RNA) where: Base-Base interactions energy: -364.241 where: short stacking energy: -143.238 Base-Backbone interact. energy: -0.059 local terms energy: -150.906273 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -48.410 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: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -383.968420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.968420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.842100 (E_RNA) where: Base-Base interactions energy: -277.106 where: short stacking energy: -104.716 Base-Backbone interact. energy: -0.441 local terms energy: -118.294917 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 11.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -362.107801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.107801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.733871 (E_RNA) where: Base-Base interactions energy: -263.120 where: short stacking energy: -97.010 Base-Backbone interact. energy: -1.708 local terms energy: -105.392998 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 7.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -485.091696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.091696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.751279 (E_RNA) where: Base-Base interactions energy: -357.216 where: short stacking energy: -131.742 Base-Backbone interact. energy: -0.021 local terms energy: -133.514151 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 5.660 (S_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: 12 Temperature: 0.950000 Total energy: -461.375792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.375792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.686014 (E_RNA) where: Base-Base interactions energy: -330.638 where: short stacking energy: -128.142 Base-Backbone interact. energy: -0.171 local terms energy: -132.877638 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -32.900 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -457.323178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.323178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.738454 (E_RNA) where: Base-Base interactions energy: -339.657 where: short stacking energy: -131.232 Base-Backbone interact. energy: 0.535 local terms energy: -121.616426 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -443.270161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.270161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.451526 (E_RNA) where: Base-Base interactions energy: -321.312 where: short stacking energy: -125.541 Base-Backbone interact. energy: 1.138 local terms energy: -128.277373 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -445.531365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.531365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.458931 (E_RNA) where: Base-Base interactions energy: -323.999 where: short stacking energy: -123.105 Base-Backbone interact. energy: -1.421 local terms energy: -127.039094 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 6.928 (S_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: 12 Temperature: 1.150000 Total energy: -407.746500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.746500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.810111 (E_RNA) where: Base-Base interactions energy: -305.444 where: short stacking energy: -95.889 Base-Backbone interact. energy: -0.326 local terms energy: -105.040137 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 3.064 (S_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: 12 Temperature: 1.200000 Total energy: -500.526477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.526477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.909168 (E_RNA) where: Base-Base interactions energy: -359.572 where: short stacking energy: -137.347 Base-Backbone interact. energy: -0.414 local terms energy: -140.923556 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -407.131994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.131994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.531038 (E_RNA) where: Base-Base interactions energy: -286.275 where: short stacking energy: -123.889 Base-Backbone interact. energy: -0.104 local terms energy: -131.151170 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 10.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -392.824524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.824524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.151445 (E_RNA) where: Base-Base interactions energy: -283.756 where: short stacking energy: -99.909 Base-Backbone interact. energy: -0.539 local terms energy: -113.856390 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -349.706897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.706897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.281858 (E_RNA) where: Base-Base interactions energy: -261.850 where: short stacking energy: -104.090 Base-Backbone interact. energy: -1.015 local terms energy: -98.671067 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 11.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -480.273879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.273879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.473007 (E_RNA) where: Base-Base interactions energy: -341.431 where: short stacking energy: -127.563 Base-Backbone interact. energy: -1.466 local terms energy: -143.575728 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -488.787364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.787364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.991950 (E_RNA) where: Base-Base interactions energy: -345.046 where: short stacking energy: -124.854 Base-Backbone interact. energy: 0.592 local terms energy: -144.537730 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -33.136 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: 13 Temperature: 1.000000 Total energy: -471.705543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.705543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.434983 (E_RNA) where: Base-Base interactions energy: -346.072 where: short stacking energy: -129.166 Base-Backbone interact. energy: -1.134 local terms energy: -126.228272 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -471.785505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.785505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.683824 (E_RNA) where: Base-Base interactions energy: -344.749 where: short stacking energy: -129.707 Base-Backbone interact. energy: -1.112 local terms energy: -128.823150 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -445.230000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.230000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.733551 (E_RNA) where: Base-Base interactions energy: -321.791 where: short stacking energy: -125.373 Base-Backbone interact. energy: 0.529 local terms energy: -134.623703 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 10.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -507.937628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.937628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.455508 (E_RNA) where: Base-Base interactions energy: -375.591 where: short stacking energy: -143.328 Base-Backbone interact. energy: -0.004 local terms energy: -132.860782 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -421.590714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.590714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.757127 (E_RNA) where: Base-Base interactions energy: -306.773 where: short stacking energy: -112.734 Base-Backbone interact. energy: -0.133 local terms energy: -117.850826 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -409.874621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.874621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.229221 (E_RNA) where: Base-Base interactions energy: -286.470 where: short stacking energy: -115.479 Base-Backbone interact. energy: 1.204 local terms energy: -129.963654 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -447.967256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.967256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.050250 (E_RNA) where: Base-Base interactions energy: -322.470 where: short stacking energy: -116.631 Base-Backbone interact. energy: -1.029 local terms energy: -127.551730 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -30.686 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -374.732717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.732717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.256235 (E_RNA) where: Base-Base interactions energy: -275.012 where: short stacking energy: -106.628 Base-Backbone interact. energy: 1.582 local terms energy: -109.828731 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -30.439 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -477.994344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.994344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.440933 (E_RNA) where: Base-Base interactions energy: -335.968 where: short stacking energy: -119.320 Base-Backbone interact. energy: -0.099 local terms energy: -143.373959 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -472.422036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.422036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.561982 (E_RNA) where: Base-Base interactions energy: -347.824 where: short stacking energy: -135.135 Base-Backbone interact. energy: -0.156 local terms energy: -131.582263 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -475.645902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.645902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.531532 (E_RNA) where: Base-Base interactions energy: -341.834 where: short stacking energy: -127.019 Base-Backbone interact. energy: -0.569 local terms energy: -141.128219 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -461.840196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.840196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.506848 (E_RNA) where: Base-Base interactions energy: -330.056 where: short stacking energy: -124.028 Base-Backbone interact. energy: 0.279 local terms energy: -133.729877 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 1.667 (S_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: 14 Temperature: 1.100000 Total energy: -507.065450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.065450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.815194 (E_RNA) where: Base-Base interactions energy: -352.761 where: short stacking energy: -134.505 Base-Backbone interact. energy: -0.001 local terms energy: -155.053467 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -43.669 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: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -414.462741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.462741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.263417 (E_RNA) where: Base-Base interactions energy: -297.820 where: short stacking energy: -110.388 Base-Backbone interact. energy: 0.179 local terms energy: -121.752333 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 4.801 (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: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -427.283707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.283707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.248198 (E_RNA) where: Base-Base interactions energy: -315.363 where: short stacking energy: -115.585 Base-Backbone interact. energy: -0.083 local terms energy: -116.802568 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 4.964 (S_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: -402.499200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.499200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.779202 (E_RNA) where: Base-Base interactions energy: -289.195 where: short stacking energy: -113.425 Base-Backbone interact. energy: -0.243 local terms energy: -119.340875 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -28.350 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -483.322465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.322465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.752809 (E_RNA) where: Base-Base interactions energy: -345.247 where: short stacking energy: -140.303 Base-Backbone interact. energy: 0.530 local terms energy: -140.818291 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -355.624814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.624814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.610422 (E_RNA) where: Base-Base interactions energy: -252.423 where: short stacking energy: -90.338 Base-Backbone interact. energy: -2.839 local terms energy: -106.573232 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -27.847 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -494.357910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.357910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.718221 (E_RNA) where: Base-Base interactions energy: -352.188 where: short stacking energy: -133.485 Base-Backbone interact. energy: 0.198 local terms energy: -143.728564 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -489.174016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.174016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.896795 (E_RNA) where: Base-Base interactions energy: -338.821 where: short stacking energy: -132.486 Base-Backbone interact. energy: -1.274 local terms energy: -153.801594 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 4.723 (S_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: 15 Temperature: 1.000000 Total energy: -465.236168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.236168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.639029 (E_RNA) where: Base-Base interactions energy: -344.451 where: short stacking energy: -136.087 Base-Backbone interact. energy: -0.027 local terms energy: -131.161821 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 10.403 (S_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: 15 Temperature: 1.050000 Total energy: -512.435872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.435872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.834896 (E_RNA) where: Base-Base interactions energy: -367.444 where: short stacking energy: -139.848 Base-Backbone interact. energy: -0.230 local terms energy: -145.161577 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -448.452533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.452533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.188212 (E_RNA) where: Base-Base interactions energy: -316.595 where: short stacking energy: -116.701 Base-Backbone interact. energy: -0.015 local terms energy: -136.578580 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -449.611233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.611233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.352472 (E_RNA) where: Base-Base interactions energy: -323.699 where: short stacking energy: -118.697 Base-Backbone interact. energy: -0.059 local terms energy: -128.594448 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 2.741 (S_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: 15 Temperature: 1.200000 Total energy: -423.799290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.799290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.895904 (E_RNA) where: Base-Base interactions energy: -300.747 where: short stacking energy: -119.046 Base-Backbone interact. energy: 0.614 local terms energy: -130.763602 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -494.335866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.335866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.584711 (E_RNA) where: Base-Base interactions energy: -349.350 where: short stacking energy: -141.074 Base-Backbone interact. energy: -0.506 local terms energy: -146.233924 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 1.249 (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: 15 Temperature: 1.300000 Total energy: -404.338441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.338441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.780238 (E_RNA) where: Base-Base interactions energy: -287.145 where: short stacking energy: -121.624 Base-Backbone interact. energy: -0.528 local terms energy: -127.107882 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 10.442 (S_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: 15 Temperature: 1.350000 Total energy: -355.841744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.841744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.342327 (E_RNA) where: Base-Base interactions energy: -264.663 where: short stacking energy: -100.097 Base-Backbone interact. energy: 0.488 local terms energy: -99.167807 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -10.320 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 7.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -492.624498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.624498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.436828 (E_RNA) where: Base-Base interactions energy: -354.870 where: short stacking energy: -131.017 Base-Backbone interact. energy: -0.344 local terms energy: -138.222948 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -490.135992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.135992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.234150 (E_RNA) where: Base-Base interactions energy: -348.956 where: short stacking energy: -133.475 Base-Backbone interact. energy: -0.363 local terms energy: -144.915991 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -518.502340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.502340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.768054 (E_RNA) where: Base-Base interactions energy: -375.783 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.020 local terms energy: -142.964930 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -462.063118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.063118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.161131 (E_RNA) where: Base-Base interactions energy: -333.933 where: short stacking energy: -126.544 Base-Backbone interact. energy: -0.090 local terms energy: -131.137338 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -485.182104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.182104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.160257 (E_RNA) where: Base-Base interactions energy: -355.000 where: short stacking energy: -133.476 Base-Backbone interact. energy: -0.496 local terms energy: -132.664657 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -441.498805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.498805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.042577 (E_RNA) where: Base-Base interactions energy: -323.523 where: short stacking energy: -120.241 Base-Backbone interact. energy: -0.400 local terms energy: -122.819296 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -503.857214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.857214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.743569 (E_RNA) where: Base-Base interactions energy: -363.869 where: short stacking energy: -140.250 Base-Backbone interact. energy: -0.051 local terms energy: -140.823756 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -401.206007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.206007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.831545 (E_RNA) where: Base-Base interactions energy: -283.987 where: short stacking energy: -97.510 Base-Backbone interact. energy: -0.018 local terms energy: -122.826192 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -30.104 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -388.455423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.455423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.700322 (E_RNA) where: Base-Base interactions energy: -281.501 where: short stacking energy: -118.595 Base-Backbone interact. energy: -0.318 local terms energy: -116.881343 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 10.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -359.322347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.322347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.123389 (E_RNA) where: Base-Base interactions energy: -255.552 where: short stacking energy: -98.593 Base-Backbone interact. energy: -0.063 local terms energy: -113.508346 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 9.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -490.839087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.839087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.331700 (E_RNA) where: Base-Base interactions energy: -348.979 where: short stacking energy: -131.338 Base-Backbone interact. energy: -0.192 local terms energy: -143.159856 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 1.493 (S_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: 17 Temperature: 0.950000 Total energy: -532.542925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.542925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.112143 (E_RNA) where: Base-Base interactions energy: -387.015 where: short stacking energy: -152.464 Base-Backbone interact. energy: -0.008 local terms energy: -146.088247 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -46.360 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: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -485.215638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.215638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.224264 (E_RNA) where: Base-Base interactions energy: -352.374 where: short stacking energy: -131.958 Base-Backbone interact. energy: -1.634 local terms energy: -132.216212 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -499.278046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.278046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.593238 (E_RNA) where: Base-Base interactions energy: -357.933 where: short stacking energy: -129.369 Base-Backbone interact. energy: -0.104 local terms energy: -141.556394 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -35.358 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: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -453.086640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.086640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.421487 (E_RNA) where: Base-Base interactions energy: -325.900 where: short stacking energy: -122.307 Base-Backbone interact. energy: 0.555 local terms energy: -130.076608 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -499.570427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.570427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.455238 (E_RNA) where: Base-Base interactions energy: -358.230 where: short stacking energy: -146.346 Base-Backbone interact. energy: -0.045 local terms energy: -142.845331 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -435.592311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.592311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.450822 (E_RNA) where: Base-Base interactions energy: -322.839 where: short stacking energy: -119.606 Base-Backbone interact. energy: -0.565 local terms energy: -114.046617 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 1.859 (S_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: -396.747528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.747528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.198422 (E_RNA) where: Base-Base interactions energy: -288.039 where: short stacking energy: -111.535 Base-Backbone interact. energy: -0.209 local terms energy: -114.950289 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -383.443109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.443109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.343611 (E_RNA) where: Base-Base interactions energy: -283.116 where: short stacking energy: -110.357 Base-Backbone interact. energy: -0.560 local terms energy: -108.380504 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -353.923040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.923040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.222114 (E_RNA) where: Base-Base interactions energy: -272.033 where: short stacking energy: -103.549 Base-Backbone interact. energy: -0.370 local terms energy: -90.818496 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 9.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -555.683978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.683978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.883667 (E_RNA) where: Base-Base interactions energy: -396.063 where: short stacking energy: -155.217 Base-Backbone interact. energy: -0.002 local terms energy: -159.819150 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -495.292376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.292376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.770946 (E_RNA) where: Base-Base interactions energy: -352.424 where: short stacking energy: -130.530 Base-Backbone interact. energy: -0.051 local terms energy: -144.295561 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -502.229408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.229408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.695309 (E_RNA) where: Base-Base interactions energy: -355.837 where: short stacking energy: -134.038 Base-Backbone interact. energy: 1.439 local terms energy: -148.297087 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -472.643797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.643797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.454765 (E_RNA) where: Base-Base interactions energy: -346.939 where: short stacking energy: -125.751 Base-Backbone interact. energy: -0.709 local terms energy: -125.806281 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -510.852414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.852414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.048541 (E_RNA) where: Base-Base interactions energy: -368.214 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.022 local terms energy: -142.825929 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -449.432094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.432094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.236703 (E_RNA) where: Base-Base interactions energy: -313.151 where: short stacking energy: -118.783 Base-Backbone interact. energy: -0.765 local terms energy: -138.320588 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 2.805 (S_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: -408.271083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.271083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.375081 (E_RNA) where: Base-Base interactions energy: -305.563 where: short stacking energy: -125.226 Base-Backbone interact. energy: 0.248 local terms energy: -118.060057 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 15.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -436.569778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.569778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.437979 (E_RNA) where: Base-Base interactions energy: -326.730 where: short stacking energy: -122.412 Base-Backbone interact. energy: 1.422 local terms energy: -116.318773 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -380.435025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.435025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.537029 (E_RNA) where: Base-Base interactions energy: -279.450 where: short stacking energy: -101.654 Base-Backbone interact. energy: -0.576 local terms energy: -111.511131 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 11.102 (S_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: 18 Temperature: 1.350000 Total energy: -325.286077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.286077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.378034 (E_RNA) where: Base-Base interactions energy: -246.493 where: short stacking energy: -89.341 Base-Backbone interact. energy: -1.462 local terms energy: -90.422764 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 13.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -548.973281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.973281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.132971 (E_RNA) where: Base-Base interactions energy: -388.649 where: short stacking energy: -152.978 Base-Backbone interact. energy: -0.001 local terms energy: -160.483223 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -505.707563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.707563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.005372 (E_RNA) where: Base-Base interactions energy: -364.159 where: short stacking energy: -134.136 Base-Backbone interact. energy: -0.012 local terms energy: -141.834792 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -506.356747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.356747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.955741 (E_RNA) where: Base-Base interactions energy: -354.112 where: short stacking energy: -140.382 Base-Backbone interact. energy: 0.494 local terms energy: -154.337431 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -533.358978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.358978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.891965 (E_RNA) where: Base-Base interactions energy: -380.187 where: short stacking energy: -150.186 Base-Backbone interact. energy: -0.043 local terms energy: -153.661935 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -48.971 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: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -459.409343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.409343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.917934 (E_RNA) where: Base-Base interactions energy: -325.709 where: short stacking energy: -130.350 Base-Backbone interact. energy: -0.327 local terms energy: -137.882194 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 4.509 (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: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -426.893760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.893760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.872578 (E_RNA) where: Base-Base interactions energy: -301.611 where: short stacking energy: -116.000 Base-Backbone interact. energy: -0.508 local terms energy: -128.753252 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -455.438852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.438852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.715992 (E_RNA) where: Base-Base interactions energy: -331.053 where: short stacking energy: -119.557 Base-Backbone interact. energy: -0.106 local terms energy: -124.556597 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -394.735984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.735984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.348855 (E_RNA) where: Base-Base interactions energy: -282.946 where: short stacking energy: -111.217 Base-Backbone interact. energy: -0.571 local terms energy: -121.831903 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 10.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -397.299247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.299247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.828204 (E_RNA) where: Base-Base interactions energy: -295.689 where: short stacking energy: -109.849 Base-Backbone interact. energy: -0.646 local terms energy: -104.493329 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 3.529 (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: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -344.728954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.728954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.510589 (E_RNA) where: Base-Base interactions energy: -251.799 where: short stacking energy: -100.646 Base-Backbone interact. energy: -0.401 local terms energy: -104.310456 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 11.782 (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: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -516.575669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.575669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.648261 (E_RNA) where: Base-Base interactions energy: -373.078 where: short stacking energy: -138.806 Base-Backbone interact. energy: -0.243 local terms energy: -143.327291 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -550.620454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.620454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.678249 (E_RNA) where: Base-Base interactions energy: -384.815 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.359 local terms energy: -165.504161 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -533.159875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.159875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.424189 (E_RNA) where: Base-Base interactions energy: -380.150 where: short stacking energy: -144.635 Base-Backbone interact. energy: -0.064 local terms energy: -153.210070 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -494.235020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.235020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.303421 (E_RNA) where: Base-Base interactions energy: -365.675 where: short stacking energy: -137.197 Base-Backbone interact. energy: -0.004 local terms energy: -129.624530 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -421.172404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.172404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.360159 (E_RNA) where: Base-Base interactions energy: -296.426 where: short stacking energy: -112.485 Base-Backbone interact. energy: -0.138 local terms energy: -131.795228 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -445.439790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.439790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.270978 (E_RNA) where: Base-Base interactions energy: -327.026 where: short stacking energy: -128.849 Base-Backbone interact. energy: -0.874 local terms energy: -122.370642 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -448.192447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.192447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.972005 (E_RNA) where: Base-Base interactions energy: -315.272 where: short stacking energy: -118.786 Base-Backbone interact. energy: 0.019 local terms energy: -134.719373 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -32.139 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: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -402.080541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.080541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.691142 (E_RNA) where: Base-Base interactions energy: -290.719 where: short stacking energy: -108.811 Base-Backbone interact. energy: -0.469 local terms energy: -118.503661 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 7.611 (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: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -429.548189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.548189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.943831 (E_RNA) where: Base-Base interactions energy: -318.747 where: short stacking energy: -116.016 Base-Backbone interact. energy: -0.351 local terms energy: -111.088747 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -348.975717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.975717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.751270 (E_RNA) where: Base-Base interactions energy: -257.901 where: short stacking energy: -99.992 Base-Backbone interact. energy: -1.273 local terms energy: -103.635450 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -4.907 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 13.776 (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: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -533.345666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.345666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.503922 (E_RNA) where: Base-Base interactions energy: -385.485 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.006 local terms energy: -148.012547 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -543.387046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.387046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.608889 (E_RNA) where: Base-Base interactions energy: -385.289 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.009 local terms energy: -158.311432 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -547.067226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.067226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.170481 (E_RNA) where: Base-Base interactions energy: -384.026 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.610 local terms energy: -162.534186 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -496.064780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.064780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.570136 (E_RNA) where: Base-Base interactions energy: -359.394 where: short stacking energy: -140.573 Base-Backbone interact. energy: -0.004 local terms energy: -137.172533 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -41.984 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: 21 Temperature: 1.100000 Total energy: -414.542794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.542794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.371524 (E_RNA) where: Base-Base interactions energy: -315.721 where: short stacking energy: -127.142 Base-Backbone interact. energy: -0.078 local terms energy: -108.572561 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 9.829 (S_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: 21 Temperature: 1.150000 Total energy: -460.923237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.923237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.679803 (E_RNA) where: Base-Base interactions energy: -331.128 where: short stacking energy: -124.799 Base-Backbone interact. energy: 0.698 local terms energy: -133.249952 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 2.757 (S_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: 21 Temperature: 1.200000 Total energy: -447.742815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.742815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.428668 (E_RNA) where: Base-Base interactions energy: -320.089 where: short stacking energy: -121.639 Base-Backbone interact. energy: 0.661 local terms energy: -134.001241 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -420.256643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.256643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.318934 (E_RNA) where: Base-Base interactions energy: -303.146 where: short stacking energy: -106.757 Base-Backbone interact. energy: -0.446 local terms energy: -118.830821 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 2.062 (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: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -402.372075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.372075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.848439 (E_RNA) where: Base-Base interactions energy: -290.422 where: short stacking energy: -107.184 Base-Backbone interact. energy: 1.585 local terms energy: -119.011541 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -33.954 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: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -336.355890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.355890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.101397 (E_RNA) where: Base-Base interactions energy: -237.963 where: short stacking energy: -89.473 Base-Backbone interact. energy: -0.665 local terms energy: -107.087842 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 8.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -555.807462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.807462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.997663 (E_RNA) where: Base-Base interactions energy: -396.630 where: short stacking energy: -154.622 Base-Backbone interact. energy: -0.004 local terms energy: -159.363685 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -51.570 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: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -541.117920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.117920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.735162 (E_RNA) where: Base-Base interactions energy: -385.693 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.004 local terms energy: -156.038156 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -47.892 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: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -540.301433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.301433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.658159 (E_RNA) where: Base-Base interactions energy: -383.787 where: short stacking energy: -147.678 Base-Backbone interact. energy: -0.061 local terms energy: -156.810633 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -495.233613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.233613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.903078 (E_RNA) where: Base-Base interactions energy: -350.610 where: short stacking energy: -133.004 Base-Backbone interact. energy: -0.098 local terms energy: -146.194301 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -468.942318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.942318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.298095 (E_RNA) where: Base-Base interactions energy: -340.314 where: short stacking energy: -121.114 Base-Backbone interact. energy: 1.272 local terms energy: -131.255952 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 1.356 (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: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -407.900639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.900639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.530401 (E_RNA) where: Base-Base interactions energy: -291.001 where: short stacking energy: -119.429 Base-Backbone interact. energy: -0.764 local terms energy: -121.765462 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -29.290 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -449.445285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.445285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.161246 (E_RNA) where: Base-Base interactions energy: -327.154 where: short stacking energy: -124.452 Base-Backbone interact. energy: -0.564 local terms energy: -126.004723 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -432.144631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.144631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.231999 (E_RNA) where: Base-Base interactions energy: -317.960 where: short stacking energy: -126.312 Base-Backbone interact. energy: -0.849 local terms energy: -122.422775 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -35.686 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: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -382.247992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.247992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.679296 (E_RNA) where: Base-Base interactions energy: -273.146 where: short stacking energy: -100.943 Base-Backbone interact. energy: -0.279 local terms energy: -115.254246 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: 6.431 (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: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -357.140244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.140244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.973729 (E_RNA) where: Base-Base interactions energy: -251.643 where: short stacking energy: -95.825 Base-Backbone interact. energy: 0.026 local terms energy: -114.356694 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 8.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -555.652790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.652790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.999751 (E_RNA) where: Base-Base interactions energy: -397.059 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.479 local terms energy: -158.461936 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -534.175370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.175370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.318888 (E_RNA) where: Base-Base interactions energy: -382.446 where: short stacking energy: -142.073 Base-Backbone interact. energy: -0.164 local terms energy: -151.709049 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -45.837 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: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -539.469723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.469723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.750003 (E_RNA) where: Base-Base interactions energy: -384.452 where: short stacking energy: -148.447 Base-Backbone interact. energy: -0.002 local terms energy: -155.296347 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -47.037 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: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -485.730234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.730234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.543453 (E_RNA) where: Base-Base interactions energy: -349.730 where: short stacking energy: -133.912 Base-Backbone interact. energy: 6.191 local terms energy: -143.004796 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -466.978042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.978042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.445679 (E_RNA) where: Base-Base interactions energy: -340.199 where: short stacking energy: -129.328 Base-Backbone interact. energy: 4.059 local terms energy: -131.305519 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -436.295113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.295113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.913103 (E_RNA) where: Base-Base interactions energy: -318.733 where: short stacking energy: -114.652 Base-Backbone interact. energy: -0.534 local terms energy: -121.475446 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -386.581498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.581498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.436109 (E_RNA) where: Base-Base interactions energy: -269.519 where: short stacking energy: -107.337 Base-Backbone interact. energy: -0.109 local terms energy: -120.807608 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -441.146473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.146473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.423739 (E_RNA) where: Base-Base interactions energy: -324.417 where: short stacking energy: -128.138 Base-Backbone interact. energy: -0.471 local terms energy: -120.535827 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -404.483011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.483011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.414083 (E_RNA) where: Base-Base interactions energy: -301.665 where: short stacking energy: -107.891 Base-Backbone interact. energy: -0.132 local terms energy: -104.617317 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -364.927667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.927667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.357354 (E_RNA) where: Base-Base interactions energy: -261.524 where: short stacking energy: -95.665 Base-Backbone interact. energy: 2.392 local terms energy: -114.226171 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 8.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -555.467408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.467408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.654277 (E_RNA) where: Base-Base interactions energy: -394.641 where: short stacking energy: -151.604 Base-Backbone interact. energy: -0.008 local terms energy: -161.004929 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -542.757318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.757318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.452958 (E_RNA) where: Base-Base interactions energy: -387.914 where: short stacking energy: -147.695 Base-Backbone interact. energy: -0.006 local terms energy: -155.533512 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -528.744083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.744083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.103741 (E_RNA) where: Base-Base interactions energy: -387.063 where: short stacking energy: -153.520 Base-Backbone interact. energy: -0.001 local terms energy: -142.039881 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -497.446371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.446371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.687923 (E_RNA) where: Base-Base interactions energy: -362.344 where: short stacking energy: -134.176 Base-Backbone interact. energy: 0.231 local terms energy: -136.575070 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -35.638 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: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -466.601976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.601976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.375968 (E_RNA) where: Base-Base interactions energy: -336.581 where: short stacking energy: -129.603 Base-Backbone interact. energy: 0.324 local terms energy: -133.118592 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -454.130816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.130816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.136494 (E_RNA) where: Base-Base interactions energy: -329.631 where: short stacking energy: -118.944 Base-Backbone interact. energy: -0.366 local terms energy: -126.554179 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -441.676816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.676816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.650845 (E_RNA) where: Base-Base interactions energy: -320.165 where: short stacking energy: -119.567 Base-Backbone interact. energy: 3.091 local terms energy: -130.576514 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -387.785495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.785495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.076715 (E_RNA) where: Base-Base interactions energy: -284.423 where: short stacking energy: -106.119 Base-Backbone interact. energy: -0.026 local terms energy: -105.627713 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -406.642517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.642517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.605543 (E_RNA) where: Base-Base interactions energy: -295.081 where: short stacking energy: -107.358 Base-Backbone interact. energy: -0.037 local terms energy: -117.727522 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -350.770938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.770938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.334813 (E_RNA) where: Base-Base interactions energy: -258.230 where: short stacking energy: -95.594 Base-Backbone interact. energy: 3.565 local terms energy: -107.669443 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 11.564 (S_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: 25 Temperature: 0.900000 Total energy: -556.844719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.844719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.940302 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.003 local terms energy: -159.935588 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -536.101267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.101267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.500160 (E_RNA) where: Base-Base interactions energy: -382.756 where: short stacking energy: -148.176 Base-Backbone interact. energy: -0.067 local terms energy: -153.676867 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -533.200869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.200869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.890182 (E_RNA) where: Base-Base interactions energy: -381.868 where: short stacking energy: -147.380 Base-Backbone interact. energy: -0.001 local terms energy: -152.020444 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -492.639077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.639077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.964505 (E_RNA) where: Base-Base interactions energy: -350.415 where: short stacking energy: -136.704 Base-Backbone interact. energy: 0.541 local terms energy: -146.090869 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -470.190971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.190971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.313941 (E_RNA) where: Base-Base interactions energy: -344.235 where: short stacking energy: -128.855 Base-Backbone interact. energy: 0.691 local terms energy: -127.769479 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -455.223518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.223518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.201784 (E_RNA) where: Base-Base interactions energy: -327.428 where: short stacking energy: -131.801 Base-Backbone interact. energy: 0.630 local terms energy: -134.403588 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -35.970 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: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -457.826407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.826407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.399171 (E_RNA) where: Base-Base interactions energy: -332.256 where: short stacking energy: -133.410 Base-Backbone interact. energy: 0.129 local terms energy: -129.272240 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -420.221616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.221616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.610663 (E_RNA) where: Base-Base interactions energy: -289.112 where: short stacking energy: -112.377 Base-Backbone interact. energy: 0.517 local terms energy: -135.016349 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -376.067591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.067591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.937052 (E_RNA) where: Base-Base interactions energy: -261.278 where: short stacking energy: -98.907 Base-Backbone interact. energy: -0.032 local terms energy: -118.626772 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -358.687390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.687390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.195884 (E_RNA) where: Base-Base interactions energy: -260.729 where: short stacking energy: -97.930 Base-Backbone interact. energy: 1.110 local terms energy: -110.577320 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 11.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -554.216992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.216992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.579649 (E_RNA) where: Base-Base interactions energy: -392.052 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.001 local terms energy: -162.526931 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -46.930 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: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -555.982971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.982971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.175028 (E_RNA) where: Base-Base interactions energy: -392.797 where: short stacking energy: -151.098 Base-Backbone interact. energy: -0.006 local terms energy: -163.371372 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -529.051900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.051900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.485293 (E_RNA) where: Base-Base interactions energy: -374.874 where: short stacking energy: -149.272 Base-Backbone interact. energy: -0.001 local terms energy: -154.610671 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -48.515 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: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -488.301012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.301012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.315565 (E_RNA) where: Base-Base interactions energy: -345.997 where: short stacking energy: -127.841 Base-Backbone interact. energy: -0.906 local terms energy: -142.412034 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -34.429 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: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -473.899803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.899803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.661177 (E_RNA) where: Base-Base interactions energy: -339.869 where: short stacking energy: -123.262 Base-Backbone interact. energy: 0.574 local terms energy: -135.365769 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -458.004169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.004169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.872439 (E_RNA) where: Base-Base interactions energy: -334.322 where: short stacking energy: -128.368 Base-Backbone interact. energy: 0.140 local terms energy: -125.690864 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 1.868 (S_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: 26 Temperature: 1.200000 Total energy: -443.882364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.882364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.638116 (E_RNA) where: Base-Base interactions energy: -327.216 where: short stacking energy: -123.613 Base-Backbone interact. energy: 0.397 local terms energy: -121.819482 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -425.368572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.368572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.920197 (E_RNA) where: Base-Base interactions energy: -304.096 where: short stacking energy: -114.778 Base-Backbone interact. energy: -0.508 local terms energy: -123.315836 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 2.552 (S_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: 26 Temperature: 1.300000 Total energy: -371.982164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.982164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.478586 (E_RNA) where: Base-Base interactions energy: -265.432 where: short stacking energy: -103.700 Base-Backbone interact. energy: -0.472 local terms energy: -112.574257 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 6.496 (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: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -364.932337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.932337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.043355 (E_RNA) where: Base-Base interactions energy: -265.042 where: short stacking energy: -101.162 Base-Backbone interact. energy: -1.268 local terms energy: -109.832641 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 11.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -557.302178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.302178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.359401 (E_RNA) where: Base-Base interactions energy: -388.871 where: short stacking energy: -152.906 Base-Backbone interact. energy: -0.018 local terms energy: -168.471106 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -552.013777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.013777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.418175 (E_RNA) where: Base-Base interactions energy: -387.947 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.001 local terms energy: -164.470038 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -545.198566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.198566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.437675 (E_RNA) where: Base-Base interactions energy: -383.168 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.124 local terms energy: -162.146125 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -491.021493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.021493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.256381 (E_RNA) where: Base-Base interactions energy: -352.037 where: short stacking energy: -132.009 Base-Backbone interact. energy: 1.193 local terms energy: -141.412630 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -483.049206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.049206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.354569 (E_RNA) where: Base-Base interactions energy: -341.063 where: short stacking energy: -130.052 Base-Backbone interact. energy: 0.311 local terms energy: -143.602870 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -38.471 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: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -476.996800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.996800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.455926 (E_RNA) where: Base-Base interactions energy: -339.364 where: short stacking energy: -128.702 Base-Backbone interact. energy: -1.555 local terms energy: -138.536651 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 2.459 (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: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -448.914267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.914267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.189569 (E_RNA) where: Base-Base interactions energy: -326.942 where: short stacking energy: -122.357 Base-Backbone interact. energy: -0.940 local terms energy: -125.307784 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -416.902705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.902705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.487366 (E_RNA) where: Base-Base interactions energy: -312.476 where: short stacking energy: -119.756 Base-Backbone interact. energy: 2.922 local terms energy: -113.933933 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -361.234604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.234604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.247641 (E_RNA) where: Base-Base interactions energy: -260.962 where: short stacking energy: -100.520 Base-Backbone interact. energy: 0.587 local terms energy: -107.872280 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -334.826645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.826645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.698465 (E_RNA) where: Base-Base interactions energy: -234.764 where: short stacking energy: -82.230 Base-Backbone interact. energy: -0.707 local terms energy: -109.227609 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 9.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -557.538484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.538484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.665041 (E_RNA) where: Base-Base interactions energy: -393.045 where: short stacking energy: -155.258 Base-Backbone interact. energy: -0.071 local terms energy: -164.548684 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -50.033 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: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -552.545098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.545098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.938618 (E_RNA) where: Base-Base interactions energy: -396.087 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.022 local terms energy: -156.829781 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -47.592 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: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -546.249782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.249782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.403244 (E_RNA) where: Base-Base interactions energy: -393.999 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.007 local terms energy: -152.396811 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -477.342446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.342446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.839188 (E_RNA) where: Base-Base interactions energy: -345.810 where: short stacking energy: -128.431 Base-Backbone interact. energy: 1.176 local terms energy: -133.205584 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -484.408315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.408315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.082416 (E_RNA) where: Base-Base interactions energy: -359.501 where: short stacking energy: -132.789 Base-Backbone interact. energy: 3.008 local terms energy: -129.589055 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -36.505 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: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -471.133376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.133376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.895255 (E_RNA) where: Base-Base interactions energy: -342.707 where: short stacking energy: -132.446 Base-Backbone interact. energy: -1.464 local terms energy: -128.723979 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 1.762 (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: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -461.772463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.772463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.583299 (E_RNA) where: Base-Base interactions energy: -330.509 where: short stacking energy: -130.777 Base-Backbone interact. energy: -0.417 local terms energy: -136.657139 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 5.811 (S_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: 28 Temperature: 1.250000 Total energy: -391.147543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.147543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.534620 (E_RNA) where: Base-Base interactions energy: -260.504 where: short stacking energy: -99.674 Base-Backbone interact. energy: -0.083 local terms energy: -135.947668 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -365.918141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.918141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.201527 (E_RNA) where: Base-Base interactions energy: -260.710 where: short stacking energy: -98.103 Base-Backbone interact. energy: -0.677 local terms energy: -110.814819 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 6.283 (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: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -364.996931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.996931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.962623 (E_RNA) where: Base-Base interactions energy: -269.521 where: short stacking energy: -105.969 Base-Backbone interact. energy: -1.150 local terms energy: -104.291735 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 9.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -559.294201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.294201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.482746 (E_RNA) where: Base-Base interactions energy: -399.060 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.001 local terms energy: -160.421770 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -543.966812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.966812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.209029 (E_RNA) where: Base-Base interactions energy: -390.199 where: short stacking energy: -147.470 Base-Backbone interact. energy: -0.002 local terms energy: -154.008304 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -544.202322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.202322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.516255 (E_RNA) where: Base-Base interactions energy: -388.585 where: short stacking energy: -151.966 Base-Backbone interact. energy: -0.003 local terms energy: -155.927807 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -488.927084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.927084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.147698 (E_RNA) where: Base-Base interactions energy: -359.694 where: short stacking energy: -132.215 Base-Backbone interact. energy: 1.553 local terms energy: -131.006755 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -471.167535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.167535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.452860 (E_RNA) where: Base-Base interactions energy: -335.029 where: short stacking energy: -125.756 Base-Backbone interact. energy: 0.657 local terms energy: -139.080665 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -33.978 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: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -466.951883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.951883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.278050 (E_RNA) where: Base-Base interactions energy: -340.564 where: short stacking energy: -129.672 Base-Backbone interact. energy: -0.668 local terms energy: -128.045889 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -477.932895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.932895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.286015 (E_RNA) where: Base-Base interactions energy: -339.545 where: short stacking energy: -123.605 Base-Backbone interact. energy: -0.584 local terms energy: -138.156845 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -411.355170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.355170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.203059 (E_RNA) where: Base-Base interactions energy: -287.971 where: short stacking energy: -104.373 Base-Backbone interact. energy: 0.684 local terms energy: -128.916706 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -377.634051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.634051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.017388 (E_RNA) where: Base-Base interactions energy: -258.078 where: short stacking energy: -86.553 Base-Backbone interact. energy: -0.129 local terms energy: -122.810609 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -361.917997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.917997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.756413 (E_RNA) where: Base-Base interactions energy: -263.209 where: short stacking energy: -99.044 Base-Backbone interact. energy: -0.705 local terms energy: -107.420962 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 8.838 (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: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -551.830002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.830002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.972549 (E_RNA) where: Base-Base interactions energy: -395.956 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.084 local terms energy: -155.932377 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -48.662 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: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -553.089604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.089604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.303365 (E_RNA) where: Base-Base interactions energy: -391.767 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.635 local terms energy: -160.902190 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -47.750 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: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -547.390246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.390246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.535280 (E_RNA) where: Base-Base interactions energy: -389.312 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.005 local terms energy: -158.556624 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -485.754679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.754679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.883939 (E_RNA) where: Base-Base interactions energy: -362.037 where: short stacking energy: -135.384 Base-Backbone interact. energy: -0.249 local terms energy: -128.405168 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -479.889631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.889631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.956823 (E_RNA) where: Base-Base interactions energy: -338.454 where: short stacking energy: -128.449 Base-Backbone interact. energy: -0.240 local terms energy: -142.263147 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -476.942375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.942375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.679049 (E_RNA) where: Base-Base interactions energy: -347.314 where: short stacking energy: -133.997 Base-Backbone interact. energy: -0.340 local terms energy: -131.024791 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -432.353292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.353292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.421888 (E_RNA) where: Base-Base interactions energy: -312.105 where: short stacking energy: -109.747 Base-Backbone interact. energy: -0.225 local terms energy: -122.092547 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -480.235122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.235122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.241620 (E_RNA) where: Base-Base interactions energy: -351.707 where: short stacking energy: -129.933 Base-Backbone interact. energy: -0.045 local terms energy: -129.489447 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -396.185238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.185238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.783844 (E_RNA) where: Base-Base interactions energy: -276.639 where: short stacking energy: -100.084 Base-Backbone interact. energy: 0.473 local terms energy: -125.617850 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -340.024312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.024312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.662517 (E_RNA) where: Base-Base interactions energy: -248.428 where: short stacking energy: -84.684 Base-Backbone interact. energy: -0.623 local terms energy: -98.611984 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 7.638 (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: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -546.664476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.664476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.740112 (E_RNA) where: Base-Base interactions energy: -389.300 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.012 local terms energy: -157.427952 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -554.771243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.771243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.182743 (E_RNA) where: Base-Base interactions energy: -389.039 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.011 local terms energy: -166.133218 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -47.025 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: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -540.885700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.885700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.160804 (E_RNA) where: Base-Base interactions energy: -372.195 where: short stacking energy: -141.430 Base-Backbone interact. energy: -0.006 local terms energy: -169.093281 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -504.098699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.098699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.697057 (E_RNA) where: Base-Base interactions energy: -358.983 where: short stacking energy: -137.579 Base-Backbone interact. energy: -0.112 local terms energy: -146.601368 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -41.327 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: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -499.793402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.793402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.999743 (E_RNA) where: Base-Base interactions energy: -363.626 where: short stacking energy: -131.378 Base-Backbone interact. energy: -0.426 local terms energy: -135.947205 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -462.802386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.802386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.830323 (E_RNA) where: Base-Base interactions energy: -328.980 where: short stacking energy: -130.478 Base-Backbone interact. energy: 0.761 local terms energy: -135.610843 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -430.876604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.876604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.090689 (E_RNA) where: Base-Base interactions energy: -305.055 where: short stacking energy: -112.654 Base-Backbone interact. energy: -0.374 local terms energy: -130.661812 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -497.362795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.362795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.753109 (E_RNA) where: Base-Base interactions energy: -358.549 where: short stacking energy: -139.539 Base-Backbone interact. energy: -0.216 local terms energy: -138.988365 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -45.789 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: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -396.248057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.248057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.245840 (E_RNA) where: Base-Base interactions energy: -282.761 where: short stacking energy: -108.568 Base-Backbone interact. energy: 2.761 local terms energy: -120.245729 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -342.128356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.128356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.957399 (E_RNA) where: Base-Base interactions energy: -235.493 where: short stacking energy: -98.641 Base-Backbone interact. energy: 6.423 local terms energy: -120.887381 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -24.770 Dist. restrs. and SS energy: 7.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -547.600360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.600360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.813957 (E_RNA) where: Base-Base interactions energy: -386.730 where: short stacking energy: -148.803 Base-Backbone interact. energy: -0.056 local terms energy: -161.028200 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -542.966364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.966364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.482166 (E_RNA) where: Base-Base interactions energy: -395.113 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.058 local terms energy: -148.310665 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -47.443 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: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -552.537642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.537642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.823344 (E_RNA) where: Base-Base interactions energy: -390.920 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.258 local terms energy: -161.773890 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -492.109990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.109990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.283997 (E_RNA) where: Base-Base interactions energy: -353.252 where: short stacking energy: -135.292 Base-Backbone interact. energy: -0.372 local terms energy: -139.660850 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -511.861057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.861057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.329583 (E_RNA) where: Base-Base interactions energy: -364.058 where: short stacking energy: -135.983 Base-Backbone interact. energy: -0.327 local terms energy: -148.269382 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -475.290289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.290289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.041485 (E_RNA) where: Base-Base interactions energy: -336.987 where: short stacking energy: -123.949 Base-Backbone interact. energy: -0.082 local terms energy: -139.972633 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -502.024811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.024811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.539186 (E_RNA) where: Base-Base interactions energy: -363.909 where: short stacking energy: -143.472 Base-Backbone interact. energy: -0.070 local terms energy: -138.560258 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -430.120056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.120056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.213697 (E_RNA) where: Base-Base interactions energy: -305.967 where: short stacking energy: -118.773 Base-Backbone interact. energy: -0.367 local terms energy: -127.880198 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -404.616985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.616985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.868078 (E_RNA) where: Base-Base interactions energy: -285.882 where: short stacking energy: -99.409 Base-Backbone interact. energy: 0.042 local terms energy: -120.027351 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -327.367583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.367583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.006725 (E_RNA) where: Base-Base interactions energy: -227.172 where: short stacking energy: -89.009 Base-Backbone interact. energy: 5.353 local terms energy: -111.187827 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -29.489 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -564.633512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.633512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.806010 (E_RNA) where: Base-Base interactions energy: -395.024 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.000 local terms energy: -169.781881 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -50.694 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: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -552.878626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.878626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.094405 (E_RNA) where: Base-Base interactions energy: -394.305 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.008 local terms energy: -158.782059 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -532.234273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.234273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.845088 (E_RNA) where: Base-Base interactions energy: -380.445 where: short stacking energy: -149.632 Base-Backbone interact. energy: -0.002 local terms energy: -152.398634 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -47.838 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: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -502.652000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.652000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.018503 (E_RNA) where: Base-Base interactions energy: -358.340 where: short stacking energy: -137.772 Base-Backbone interact. energy: -0.416 local terms energy: -144.470830 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -506.232853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.232853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.678035 (E_RNA) where: Base-Base interactions energy: -371.249 where: short stacking energy: -137.442 Base-Backbone interact. energy: -0.163 local terms energy: -135.266084 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -37.674 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: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -510.195299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.195299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.558554 (E_RNA) where: Base-Base interactions energy: -373.304 where: short stacking energy: -141.441 Base-Backbone interact. energy: -0.002 local terms energy: -137.252918 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -44.202 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: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -457.554705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.554705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.394665 (E_RNA) where: Base-Base interactions energy: -331.838 where: short stacking energy: -126.528 Base-Backbone interact. energy: 2.403 local terms energy: -129.959652 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 1.840 (S_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: 33 Temperature: 1.250000 Total energy: -432.575353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.575353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.006007 (E_RNA) where: Base-Base interactions energy: -306.075 where: short stacking energy: -113.619 Base-Backbone interact. energy: -0.090 local terms energy: -131.841585 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -414.698112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.698112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.229562 (E_RNA) where: Base-Base interactions energy: -300.960 where: short stacking energy: -111.853 Base-Backbone interact. energy: -0.110 local terms energy: -116.495228 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -324.600961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.600961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.269385 (E_RNA) where: Base-Base interactions energy: -225.294 where: short stacking energy: -91.373 Base-Backbone interact. energy: -0.699 local terms energy: -108.275843 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -24.896 Dist. restrs. and SS energy: 9.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -562.544343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.544343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.013210 (E_RNA) where: Base-Base interactions energy: -393.956 where: short stacking energy: -154.459 Base-Backbone interact. energy: -0.047 local terms energy: -169.010833 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -47.929 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: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -548.664813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.664813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.078286 (E_RNA) where: Base-Base interactions energy: -390.576 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.003 local terms energy: -158.499517 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -532.148821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.148821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.267259 (E_RNA) where: Base-Base interactions energy: -380.671 where: short stacking energy: -151.336 Base-Backbone interact. energy: -0.001 local terms energy: -151.594714 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -49.020 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: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -499.516548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.516548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.754697 (E_RNA) where: Base-Base interactions energy: -365.400 where: short stacking energy: -136.166 Base-Backbone interact. energy: -0.666 local terms energy: -134.541998 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -508.120477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.120477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.276581 (E_RNA) where: Base-Base interactions energy: -372.429 where: short stacking energy: -145.801 Base-Backbone interact. energy: -0.378 local terms energy: -135.470399 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -519.260870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.260870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.565469 (E_RNA) where: Base-Base interactions energy: -373.102 where: short stacking energy: -144.513 Base-Backbone interact. energy: -0.006 local terms energy: -146.457322 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -447.153172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.153172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.004123 (E_RNA) where: Base-Base interactions energy: -322.371 where: short stacking energy: -119.221 Base-Backbone interact. energy: -0.052 local terms energy: -126.580362 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -440.505248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.505248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.206518 (E_RNA) where: Base-Base interactions energy: -320.931 where: short stacking energy: -123.906 Base-Backbone interact. energy: -0.242 local terms energy: -121.033632 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -419.676633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.676633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.547953 (E_RNA) where: Base-Base interactions energy: -306.214 where: short stacking energy: -118.710 Base-Backbone interact. energy: -0.027 local terms energy: -116.306874 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -348.081027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.081027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.813591 (E_RNA) where: Base-Base interactions energy: -270.820 where: short stacking energy: -93.946 Base-Backbone interact. energy: 1.195 local terms energy: -82.188220 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -8.273 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -558.341089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.341089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.531010 (E_RNA) where: Base-Base interactions energy: -394.202 where: short stacking energy: -151.918 Base-Backbone interact. energy: -0.001 local terms energy: -164.328249 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -48.245 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: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -557.804397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.804397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.192170 (E_RNA) where: Base-Base interactions energy: -402.117 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.001 local terms energy: -156.073590 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -49.560 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: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -542.254076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.254076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.399207 (E_RNA) where: Base-Base interactions energy: -381.856 where: short stacking energy: -149.131 Base-Backbone interact. energy: -0.001 local terms energy: -160.542338 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -516.921110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.921110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.283402 (E_RNA) where: Base-Base interactions energy: -370.445 where: short stacking energy: -143.466 Base-Backbone interact. energy: -0.001 local terms energy: -146.837307 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -45.281 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: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -495.900383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.900383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.248254 (E_RNA) where: Base-Base interactions energy: -362.099 where: short stacking energy: -135.849 Base-Backbone interact. energy: -0.536 local terms energy: -135.431842 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -515.680188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.680188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.778113 (E_RNA) where: Base-Base interactions energy: -366.202 where: short stacking energy: -138.385 Base-Backbone interact. energy: -0.001 local terms energy: -149.575096 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -45.568 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: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -431.048566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.048566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.813052 (E_RNA) where: Base-Base interactions energy: -314.355 where: short stacking energy: -111.099 Base-Backbone interact. energy: 3.233 local terms energy: -123.690976 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -412.643008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.643008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.721410 (E_RNA) where: Base-Base interactions energy: -287.873 where: short stacking energy: -94.773 Base-Backbone interact. energy: -0.043 local terms energy: -127.582780 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -425.873474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.873474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.610715 (E_RNA) where: Base-Base interactions energy: -308.672 where: short stacking energy: -124.563 Base-Backbone interact. energy: -0.292 local terms energy: -121.646257 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -358.473488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.473488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.084281 (E_RNA) where: Base-Base interactions energy: -242.160 where: short stacking energy: -78.894 Base-Backbone interact. energy: 0.780 local terms energy: -123.704780 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -552.987659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.987659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.232849 (E_RNA) where: Base-Base interactions energy: -394.646 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.045 local terms energy: -158.542763 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -49.069 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: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -552.827503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.827503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.380294 (E_RNA) where: Base-Base interactions energy: -393.609 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.093 local terms energy: -159.678396 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -46.942 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: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -545.374583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.374583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.901976 (E_RNA) where: Base-Base interactions energy: -389.762 where: short stacking energy: -152.860 Base-Backbone interact. energy: -0.012 local terms energy: -156.127908 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -46.319 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: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -522.846406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.846406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.335039 (E_RNA) where: Base-Base interactions energy: -368.444 where: short stacking energy: -144.224 Base-Backbone interact. energy: -0.091 local terms energy: -154.799654 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -47.757 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: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -523.679338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.679338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.136557 (E_RNA) where: Base-Base interactions energy: -380.417 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.003 local terms energy: -143.716500 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -48.462 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: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -489.556984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.556984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.946466 (E_RNA) where: Base-Base interactions energy: -353.861 where: short stacking energy: -125.631 Base-Backbone interact. energy: -1.065 local terms energy: -135.020409 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -439.999355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.999355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.514581 (E_RNA) where: Base-Base interactions energy: -315.490 where: short stacking energy: -109.154 Base-Backbone interact. energy: -0.150 local terms energy: -126.992469 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -443.790032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.790032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.669965 (E_RNA) where: Base-Base interactions energy: -317.982 where: short stacking energy: -114.717 Base-Backbone interact. energy: -0.295 local terms energy: -128.392670 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -416.280855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.280855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.911847 (E_RNA) where: Base-Base interactions energy: -303.761 where: short stacking energy: -107.808 Base-Backbone interact. energy: 0.859 local terms energy: -117.010305 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -333.920514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.920514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.470888 (E_RNA) where: Base-Base interactions energy: -233.069 where: short stacking energy: -90.482 Base-Backbone interact. energy: -0.192 local terms energy: -108.209932 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -556.516467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.516467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.859537 (E_RNA) where: Base-Base interactions energy: -387.072 where: short stacking energy: -151.110 Base-Backbone interact. energy: -0.005 local terms energy: -169.781734 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -551.932637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.932637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.366036 (E_RNA) where: Base-Base interactions energy: -385.157 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.001 local terms energy: -167.207299 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -543.621845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.621845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.911822 (E_RNA) where: Base-Base interactions energy: -378.279 where: short stacking energy: -152.235 Base-Backbone interact. energy: -0.084 local terms energy: -165.563512 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -512.833246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.833246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.150603 (E_RNA) where: Base-Base interactions energy: -372.804 where: short stacking energy: -142.440 Base-Backbone interact. energy: -0.002 local terms energy: -140.344908 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -523.904628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.904628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.103255 (E_RNA) where: Base-Base interactions energy: -376.964 where: short stacking energy: -144.901 Base-Backbone interact. energy: -0.229 local terms energy: -146.910089 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -486.871185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.871185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.575196 (E_RNA) where: Base-Base interactions energy: -360.725 where: short stacking energy: -133.719 Base-Backbone interact. energy: -0.519 local terms energy: -126.988905 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -413.280159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.280159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.409991 (E_RNA) where: Base-Base interactions energy: -292.033 where: short stacking energy: -111.906 Base-Backbone interact. energy: -0.178 local terms energy: -125.199293 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -454.054354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.054354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.284105 (E_RNA) where: Base-Base interactions energy: -328.049 where: short stacking energy: -122.524 Base-Backbone interact. energy: -0.068 local terms energy: -129.167017 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -421.395116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.395116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.538206 (E_RNA) where: Base-Base interactions energy: -309.935 where: short stacking energy: -113.701 Base-Backbone interact. energy: -0.489 local terms energy: -115.707171 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -334.588846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.588846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.622001 (E_RNA) where: Base-Base interactions energy: -243.981 where: short stacking energy: -83.948 Base-Backbone interact. energy: 5.888 local terms energy: -103.529292 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 7.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -563.022300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.022300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.302638 (E_RNA) where: Base-Base interactions energy: -389.768 where: short stacking energy: -148.288 Base-Backbone interact. energy: -0.124 local terms energy: -173.410525 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -546.645673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.645673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.852815 (E_RNA) where: Base-Base interactions energy: -392.726 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.039 local terms energy: -154.087740 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -44.462 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: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -549.015273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.015273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.955122 (E_RNA) where: Base-Base interactions energy: -387.596 where: short stacking energy: -150.277 Base-Backbone interact. energy: -0.002 local terms energy: -162.357502 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -538.984926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.984926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.807543 (E_RNA) where: Base-Base interactions energy: -380.115 where: short stacking energy: -146.354 Base-Backbone interact. energy: -0.200 local terms energy: -159.492453 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -519.517028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.517028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.796444 (E_RNA) where: Base-Base interactions energy: -367.984 where: short stacking energy: -145.672 Base-Backbone interact. energy: -0.027 local terms energy: -151.785082 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -45.452 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: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -499.174530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.174530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.453278 (E_RNA) where: Base-Base interactions energy: -361.104 where: short stacking energy: -129.057 Base-Backbone interact. energy: -1.042 local terms energy: -137.311967 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.279 (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: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -453.591095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.591095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.040496 (E_RNA) where: Base-Base interactions energy: -332.648 where: short stacking energy: -110.250 Base-Backbone interact. energy: -0.202 local terms energy: -121.669337 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -388.722740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.722740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.987215 (E_RNA) where: Base-Base interactions energy: -282.436 where: short stacking energy: -95.206 Base-Backbone interact. energy: -0.847 local terms energy: -108.703953 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -438.035561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.035561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.334618 (E_RNA) where: Base-Base interactions energy: -312.444 where: short stacking energy: -109.046 Base-Backbone interact. energy: 2.176 local terms energy: -128.066692 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -31.194 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: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -335.342097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.342097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.502353 (E_RNA) where: Base-Base interactions energy: -245.182 where: short stacking energy: -82.630 Base-Backbone interact. energy: -0.477 local terms energy: -92.842905 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -557.463200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.463200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.624897 (E_RNA) where: Base-Base interactions energy: -392.762 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.031 local terms energy: -164.832016 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.004 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: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -552.720070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.720070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.870293 (E_RNA) where: Base-Base interactions energy: -392.222 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.025 local terms energy: -160.622431 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -543.838496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.838496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.053584 (E_RNA) where: Base-Base interactions energy: -380.194 where: short stacking energy: -149.366 Base-Backbone interact. energy: 0.848 local terms energy: -164.707364 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -539.813640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.813640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.989104 (E_RNA) where: Base-Base interactions energy: -385.576 where: short stacking energy: -149.690 Base-Backbone interact. energy: -0.002 local terms energy: -154.410919 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -523.047890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.047890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.185833 (E_RNA) where: Base-Base interactions energy: -372.525 where: short stacking energy: -148.925 Base-Backbone interact. energy: -0.455 local terms energy: -150.205754 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -496.747470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.747470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.884772 (E_RNA) where: Base-Base interactions energy: -364.699 where: short stacking energy: -135.151 Base-Backbone interact. energy: 3.286 local terms energy: -138.619119 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -469.784038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.784038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.546878 (E_RNA) where: Base-Base interactions energy: -347.659 where: short stacking energy: -133.566 Base-Backbone interact. energy: 0.438 local terms energy: -123.326626 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -445.601991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.601991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.733295 (E_RNA) where: Base-Base interactions energy: -314.217 where: short stacking energy: -123.267 Base-Backbone interact. energy: 0.878 local terms energy: -135.394369 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -30.174 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -388.097562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.097562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.359424 (E_RNA) where: Base-Base interactions energy: -272.508 where: short stacking energy: -91.846 Base-Backbone interact. energy: -0.314 local terms energy: -119.537434 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 4.262 (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: 39 Temperature: 1.350000 Total energy: -324.689431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.689431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.853036 (E_RNA) where: Base-Base interactions energy: -223.844 where: short stacking energy: -84.895 Base-Backbone interact. energy: -0.133 local terms energy: -110.876051 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 10.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -560.388445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.388445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.530054 (E_RNA) where: Base-Base interactions energy: -396.959 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.004 local terms energy: -163.567102 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -48.809 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: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -543.080277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.080277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.442246 (E_RNA) where: Base-Base interactions energy: -384.812 where: short stacking energy: -154.808 Base-Backbone interact. energy: -0.016 local terms energy: -158.613681 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -539.393582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.393582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.767316 (E_RNA) where: Base-Base interactions energy: -387.874 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.010 local terms energy: -151.882382 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -48.127 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: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -535.069937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.069937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.332636 (E_RNA) where: Base-Base interactions energy: -387.066 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.027 local terms energy: -148.239410 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -47.939 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: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -519.835132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.835132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.394640 (E_RNA) where: Base-Base interactions energy: -385.248 where: short stacking energy: -149.169 Base-Backbone interact. energy: -0.879 local terms energy: -135.246193 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.560 (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: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -515.891140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.891140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.269897 (E_RNA) where: Base-Base interactions energy: -366.432 where: short stacking energy: -140.708 Base-Backbone interact. energy: -0.042 local terms energy: -149.795897 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -476.656317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.656317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.176715 (E_RNA) where: Base-Base interactions energy: -359.677 where: short stacking energy: -135.495 Base-Backbone interact. energy: 4.553 local terms energy: -122.052485 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -36.970 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: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -448.433723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.433723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.449919 (E_RNA) where: Base-Base interactions energy: -333.257 where: short stacking energy: -123.829 Base-Backbone interact. energy: -0.643 local terms energy: -118.550238 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 4.016 (S_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: 40 Temperature: 1.300000 Total energy: -379.014101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.014101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.547796 (E_RNA) where: Base-Base interactions energy: -283.139 where: short stacking energy: -108.842 Base-Backbone interact. energy: 0.799 local terms energy: -106.208093 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -29.621 Dist. restrs. and SS energy: 9.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -309.359782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.359782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.446651 (E_RNA) where: Base-Base interactions energy: -215.651 where: short stacking energy: -67.720 Base-Backbone interact. energy: 0.477 local terms energy: -102.272525 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 8.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -555.665215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.665215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.936058 (E_RNA) where: Base-Base interactions energy: -389.782 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.041 local terms energy: -166.112930 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -544.177102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.177102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.275236 (E_RNA) where: Base-Base interactions energy: -387.454 where: short stacking energy: -147.819 Base-Backbone interact. energy: -0.021 local terms energy: -156.800236 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -540.730116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.730116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.028207 (E_RNA) where: Base-Base interactions energy: -383.765 where: short stacking energy: -150.962 Base-Backbone interact. energy: -0.003 local terms energy: -157.259651 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -532.824068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.824068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.075935 (E_RNA) where: Base-Base interactions energy: -384.411 where: short stacking energy: -151.497 Base-Backbone interact. energy: -0.157 local terms energy: -148.507631 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -48.788 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: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -499.104756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.104756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.333842 (E_RNA) where: Base-Base interactions energy: -372.726 where: short stacking energy: -145.867 Base-Backbone interact. energy: 1.078 local terms energy: -127.685568 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -40.846 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: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -474.289423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.289423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.619641 (E_RNA) where: Base-Base interactions energy: -345.737 where: short stacking energy: -127.725 Base-Backbone interact. energy: 0.466 local terms energy: -130.498481 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -512.620951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.620951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.966843 (E_RNA) where: Base-Base interactions energy: -367.568 where: short stacking energy: -145.896 Base-Backbone interact. energy: -0.001 local terms energy: -145.398622 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -441.974622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.974622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.544530 (E_RNA) where: Base-Base interactions energy: -318.061 where: short stacking energy: -119.711 Base-Backbone interact. energy: -0.247 local terms energy: -126.235857 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -35.251 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: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -410.738999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.738999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.303752 (E_RNA) where: Base-Base interactions energy: -303.403 where: short stacking energy: -113.484 Base-Backbone interact. energy: -0.750 local terms energy: -108.150460 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -316.235851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.235851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.301568 (E_RNA) where: Base-Base interactions energy: -224.928 where: short stacking energy: -83.099 Base-Backbone interact. energy: -0.059 local terms energy: -105.541828 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 13.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -558.715710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.715710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.968774 (E_RNA) where: Base-Base interactions energy: -394.875 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.001 local terms energy: -164.093058 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.349 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: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -555.348501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.348501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.451605 (E_RNA) where: Base-Base interactions energy: -391.150 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.001 local terms energy: -164.299800 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -538.322808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.322808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.661298 (E_RNA) where: Base-Base interactions energy: -383.564 where: short stacking energy: -149.948 Base-Backbone interact. energy: -0.000 local terms energy: -155.097295 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -527.331171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.331171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.708979 (E_RNA) where: Base-Base interactions energy: -377.296 where: short stacking energy: -144.993 Base-Backbone interact. energy: -0.198 local terms energy: -150.214743 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -496.733570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.733570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.595004 (E_RNA) where: Base-Base interactions energy: -368.533 where: short stacking energy: -141.513 Base-Backbone interact. energy: -1.018 local terms energy: -128.044744 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -467.457279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.457279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.687712 (E_RNA) where: Base-Base interactions energy: -336.890 where: short stacking energy: -120.885 Base-Backbone interact. energy: -0.594 local terms energy: -132.461595 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -505.556379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.556379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.815207 (E_RNA) where: Base-Base interactions energy: -364.742 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.003 local terms energy: -141.070523 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -48.130 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: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -441.625301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.625301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.737938 (E_RNA) where: Base-Base interactions energy: -319.591 where: short stacking energy: -114.978 Base-Backbone interact. energy: 0.643 local terms energy: -126.790710 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -401.333174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.333174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.089124 (E_RNA) where: Base-Base interactions energy: -278.008 where: short stacking energy: -98.425 Base-Backbone interact. energy: -0.386 local terms energy: -128.823475 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -296.348059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.348059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.741596 (E_RNA) where: Base-Base interactions energy: -209.743 where: short stacking energy: -74.929 Base-Backbone interact. energy: 0.214 local terms energy: -93.213085 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -552.181490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.181490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.290802 (E_RNA) where: Base-Base interactions energy: -387.851 where: short stacking energy: -150.856 Base-Backbone interact. energy: -0.004 local terms energy: -164.434897 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.622 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: 43 Temperature: 0.950000 Total energy: -551.689312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.689312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.833019 (E_RNA) where: Base-Base interactions energy: -387.120 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.343 local terms energy: -164.369631 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -48.998 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: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -550.995432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.995432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.275319 (E_RNA) where: Base-Base interactions energy: -384.650 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.001 local terms energy: -166.624865 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -46.588 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -530.937359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.937359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.356674 (E_RNA) where: Base-Base interactions energy: -370.433 where: short stacking energy: -153.008 Base-Backbone interact. energy: -0.000 local terms energy: -160.922983 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -48.453 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: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -503.317822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.317822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.891345 (E_RNA) where: Base-Base interactions energy: -359.325 where: short stacking energy: -134.921 Base-Backbone interact. energy: -0.544 local terms energy: -144.022205 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -522.139639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.139639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.868408 (E_RNA) where: Base-Base interactions energy: -370.014 where: short stacking energy: -141.758 Base-Backbone interact. energy: -0.091 local terms energy: -152.763100 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -461.025747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.025747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.595716 (E_RNA) where: Base-Base interactions energy: -328.992 where: short stacking energy: -121.281 Base-Backbone interact. energy: 0.307 local terms energy: -136.301210 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -403.869925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.869925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.489701 (E_RNA) where: Base-Base interactions energy: -284.796 where: short stacking energy: -94.123 Base-Backbone interact. energy: -0.122 local terms energy: -120.571803 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -440.824646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.824646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.500569 (E_RNA) where: Base-Base interactions energy: -318.255 where: short stacking energy: -126.234 Base-Backbone interact. energy: -1.532 local terms energy: -124.714001 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -332.659007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.659007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.648898 (E_RNA) where: Base-Base interactions energy: -243.993 where: short stacking energy: -97.124 Base-Backbone interact. energy: -1.162 local terms energy: -103.494527 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 15.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -567.342365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.342365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.431811 (E_RNA) where: Base-Base interactions energy: -393.824 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.003 local terms energy: -173.605320 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -549.773970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.773970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.899366 (E_RNA) where: Base-Base interactions energy: -392.116 where: short stacking energy: -153.415 Base-Backbone interact. energy: -0.002 local terms energy: -157.781104 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -46.854 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: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -547.325454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.325454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.798764 (E_RNA) where: Base-Base interactions energy: -378.196 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.001 local terms energy: -169.601970 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -534.001061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.001061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.194572 (E_RNA) where: Base-Base interactions energy: -376.949 where: short stacking energy: -144.743 Base-Backbone interact. energy: -0.006 local terms energy: -157.239309 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -46.708 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: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -522.494697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.494697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.624040 (E_RNA) where: Base-Base interactions energy: -372.749 where: short stacking energy: -140.249 Base-Backbone interact. energy: -0.117 local terms energy: -149.757782 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -491.797814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.797814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.094098 (E_RNA) where: Base-Base interactions energy: -360.690 where: short stacking energy: -132.901 Base-Backbone interact. energy: -0.778 local terms energy: -130.626434 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -39.491 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: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -472.624984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.624984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.689535 (E_RNA) where: Base-Base interactions energy: -346.296 where: short stacking energy: -123.178 Base-Backbone interact. energy: 1.730 local terms energy: -131.922205 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.799 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -420.929886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.929886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.243625 (E_RNA) where: Base-Base interactions energy: -308.350 where: short stacking energy: -113.895 Base-Backbone interact. energy: 0.211 local terms energy: -115.210208 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -441.960970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.960970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.874094 (E_RNA) where: Base-Base interactions energy: -320.933 where: short stacking energy: -116.691 Base-Backbone interact. energy: 1.190 local terms energy: -123.131194 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -328.090475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.090475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.934171 (E_RNA) where: Base-Base interactions energy: -241.286 where: short stacking energy: -87.336 Base-Backbone interact. energy: 1.063 local terms energy: -93.710867 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 5.844 (S_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: -568.166939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.166939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.247275 (E_RNA) where: Base-Base interactions energy: -397.725 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.001 local terms energy: -170.521848 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -537.755173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.755173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.019625 (E_RNA) where: Base-Base interactions energy: -378.612 where: short stacking energy: -148.658 Base-Backbone interact. energy: -0.001 local terms energy: -159.406983 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -544.978909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.978909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.108023 (E_RNA) where: Base-Base interactions energy: -386.169 where: short stacking energy: -149.556 Base-Backbone interact. energy: -0.205 local terms energy: -158.733740 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -526.252548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.252548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.425548 (E_RNA) where: Base-Base interactions energy: -379.038 where: short stacking energy: -143.895 Base-Backbone interact. energy: -0.017 local terms energy: -147.370372 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -528.863077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.863077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.945627 (E_RNA) where: Base-Base interactions energy: -374.321 where: short stacking energy: -137.651 Base-Backbone interact. energy: -0.001 local terms energy: -154.623509 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -471.757126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.757126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.731105 (E_RNA) where: Base-Base interactions energy: -351.880 where: short stacking energy: -124.835 Base-Backbone interact. energy: 0.512 local terms energy: -121.608699 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -497.516085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.516085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.721737 (E_RNA) where: Base-Base interactions energy: -365.890 where: short stacking energy: -140.201 Base-Backbone interact. energy: -0.858 local terms energy: -131.123479 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -451.898027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.898027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.121704 (E_RNA) where: Base-Base interactions energy: -329.268 where: short stacking energy: -121.341 Base-Backbone interact. energy: 0.172 local terms energy: -131.824851 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.799 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -423.159658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.159658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.023076 (E_RNA) where: Base-Base interactions energy: -312.681 where: short stacking energy: -118.998 Base-Backbone interact. energy: 1.027 local terms energy: -118.499522 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -327.525595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.525595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.943143 (E_RNA) where: Base-Base interactions energy: -223.291 where: short stacking energy: -81.313 Base-Backbone interact. energy: -1.681 local terms energy: -113.971655 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 11.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -557.118263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.118263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.354460 (E_RNA) where: Base-Base interactions energy: -397.574 where: short stacking energy: -155.121 Base-Backbone interact. energy: -0.001 local terms energy: -159.779267 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -552.835182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.835182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.089855 (E_RNA) where: Base-Base interactions energy: -397.383 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.280 local terms energy: -155.426526 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -49.857 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: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -533.221036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.221036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.725784 (E_RNA) where: Base-Base interactions energy: -382.355 where: short stacking energy: -147.930 Base-Backbone interact. energy: -0.002 local terms energy: -151.368253 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -543.156046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.156046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.173546 (E_RNA) where: Base-Base interactions energy: -388.222 where: short stacking energy: -146.367 Base-Backbone interact. energy: -0.002 local terms energy: -154.949830 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -47.400 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: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -519.265780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.265780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.634677 (E_RNA) where: Base-Base interactions energy: -373.234 where: short stacking energy: -148.040 Base-Backbone interact. energy: -0.004 local terms energy: -146.397213 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -488.146048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.146048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.549299 (E_RNA) where: Base-Base interactions energy: -362.302 where: short stacking energy: -137.348 Base-Backbone interact. energy: 0.363 local terms energy: -126.771042 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -495.951098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.951098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.274219 (E_RNA) where: Base-Base interactions energy: -363.245 where: short stacking energy: -134.416 Base-Backbone interact. energy: 0.083 local terms energy: -133.112456 where: bonds (distance) C4'-P energy: -9.397 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -446.650459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.650459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.475540 (E_RNA) where: Base-Base interactions energy: -320.845 where: short stacking energy: -124.738 Base-Backbone interact. energy: -0.499 local terms energy: -127.131063 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -434.563557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.563557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.052683 (E_RNA) where: Base-Base interactions energy: -314.605 where: short stacking energy: -118.421 Base-Backbone interact. energy: 3.451 local terms energy: -125.898667 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -322.346094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.346094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.586600 (E_RNA) where: Base-Base interactions energy: -223.169 where: short stacking energy: -79.201 Base-Backbone interact. energy: -0.049 local terms energy: -107.368087 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -548.901660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.901660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.053661 (E_RNA) where: Base-Base interactions energy: -390.661 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.101 local terms energy: -158.291700 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -549.362596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.362596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.694997 (E_RNA) where: Base-Base interactions energy: -385.857 where: short stacking energy: -151.522 Base-Backbone interact. energy: -0.007 local terms energy: -163.831283 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -51.132 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: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -530.779679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.779679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.062957 (E_RNA) where: Base-Base interactions energy: -377.070 where: short stacking energy: -149.174 Base-Backbone interact. energy: -0.010 local terms energy: -153.983060 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -48.417 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: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -529.672449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.672449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.726150 (E_RNA) where: Base-Base interactions energy: -370.902 where: short stacking energy: -145.461 Base-Backbone interact. energy: -0.073 local terms energy: -158.750822 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -518.257130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.257130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.547670 (E_RNA) where: Base-Base interactions energy: -373.958 where: short stacking energy: -141.903 Base-Backbone interact. energy: -0.078 local terms energy: -144.512570 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -45.408 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: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -493.669121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.669121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.735815 (E_RNA) where: Base-Base interactions energy: -355.992 where: short stacking energy: -136.124 Base-Backbone interact. energy: -1.001 local terms energy: -137.800785 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -491.191959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.191959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.575729 (E_RNA) where: Base-Base interactions energy: -359.029 where: short stacking energy: -135.852 Base-Backbone interact. energy: -1.054 local terms energy: -132.004165 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -433.924021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.924021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.382740 (E_RNA) where: Base-Base interactions energy: -325.230 where: short stacking energy: -120.812 Base-Backbone interact. energy: -0.860 local terms energy: -114.985975 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -441.214285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.214285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.706365 (E_RNA) where: Base-Base interactions energy: -313.693 where: short stacking energy: -113.442 Base-Backbone interact. energy: -1.168 local terms energy: -128.845108 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -310.023979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.023979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.562860 (E_RNA) where: Base-Base interactions energy: -220.534 where: short stacking energy: -84.440 Base-Backbone interact. energy: 0.191 local terms energy: -104.220226 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 14.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -562.552081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.552081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.563735 (E_RNA) where: Base-Base interactions energy: -394.124 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.124 local terms energy: -168.316245 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -563.039318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.039318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.136105 (E_RNA) where: Base-Base interactions energy: -399.460 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.041 local terms energy: -163.984858 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -545.235066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.235066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.568212 (E_RNA) where: Base-Base interactions energy: -375.930 where: short stacking energy: -146.646 Base-Backbone interact. energy: -0.013 local terms energy: -169.625166 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -533.708525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.708525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.121481 (E_RNA) where: Base-Base interactions energy: -378.268 where: short stacking energy: -148.398 Base-Backbone interact. energy: -0.158 local terms energy: -155.695864 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -487.746803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.746803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.360577 (E_RNA) where: Base-Base interactions energy: -361.642 where: short stacking energy: -130.886 Base-Backbone interact. energy: -0.276 local terms energy: -128.052146 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -519.055343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.055343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.512651 (E_RNA) where: Base-Base interactions energy: -373.825 where: short stacking energy: -142.018 Base-Backbone interact. energy: -0.106 local terms energy: -145.581881 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -480.787943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.787943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.690232 (E_RNA) where: Base-Base interactions energy: -342.787 where: short stacking energy: -130.053 Base-Backbone interact. energy: -0.681 local terms energy: -140.221943 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -439.776199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.776199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.364023 (E_RNA) where: Base-Base interactions energy: -323.143 where: short stacking energy: -116.624 Base-Backbone interact. energy: 2.687 local terms energy: -125.138789 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 4.588 (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: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -433.866146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.866146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.622811 (E_RNA) where: Base-Base interactions energy: -299.383 where: short stacking energy: -109.661 Base-Backbone interact. energy: -0.782 local terms energy: -141.458560 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 7.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -345.329975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.329975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.162525 (E_RNA) where: Base-Base interactions energy: -250.649 where: short stacking energy: -87.726 Base-Backbone interact. energy: 0.642 local terms energy: -107.156005 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 11.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -552.733037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.733037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.145069 (E_RNA) where: Base-Base interactions energy: -393.584 where: short stacking energy: -154.340 Base-Backbone interact. energy: -0.003 local terms energy: -159.557592 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -566.679803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.679803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.873179 (E_RNA) where: Base-Base interactions energy: -396.134 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.001 local terms energy: -170.738394 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -539.058083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.058083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.536173 (E_RNA) where: Base-Base interactions energy: -380.172 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.009 local terms energy: -160.064828 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.478 (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: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -487.831232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.831232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.237198 (E_RNA) where: Base-Base interactions energy: -358.869 where: short stacking energy: -138.647 Base-Backbone interact. energy: -0.086 local terms energy: -130.281933 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -539.822552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.822552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.122475 (E_RNA) where: Base-Base interactions energy: -385.836 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.008 local terms energy: -154.277824 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -496.472335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.472335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.085095 (E_RNA) where: Base-Base interactions energy: -369.795 where: short stacking energy: -133.105 Base-Backbone interact. energy: -2.156 local terms energy: -125.133870 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -517.746376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.746376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.136751 (E_RNA) where: Base-Base interactions energy: -374.708 where: short stacking energy: -145.588 Base-Backbone interact. energy: -0.091 local terms energy: -143.337221 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -433.098521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.098521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.298655 (E_RNA) where: Base-Base interactions energy: -308.678 where: short stacking energy: -113.797 Base-Backbone interact. energy: -0.145 local terms energy: -127.798885 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -446.895852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.895852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.848613 (E_RNA) where: Base-Base interactions energy: -329.349 where: short stacking energy: -119.218 Base-Backbone interact. energy: 1.400 local terms energy: -126.248641 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.349 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -376.417546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.417546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.445154 (E_RNA) where: Base-Base interactions energy: -269.986 where: short stacking energy: -99.804 Base-Backbone interact. energy: -0.222 local terms energy: -109.237053 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -28.890 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: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -548.480118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.480118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.656998 (E_RNA) where: Base-Base interactions energy: -391.877 where: short stacking energy: -152.256 Base-Backbone interact. energy: -0.001 local terms energy: -156.779249 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -46.662 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: 50 Temperature: 0.950000 Total energy: -548.089355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.089355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.215001 (E_RNA) where: Base-Base interactions energy: -388.995 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.002 local terms energy: -159.217795 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -48.375 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: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -542.314758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.314758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.935910 (E_RNA) where: Base-Base interactions energy: -378.935 where: short stacking energy: -143.816 Base-Backbone interact. energy: -0.078 local terms energy: -163.923529 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -478.853621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.853621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.620834 (E_RNA) where: Base-Base interactions energy: -341.162 where: short stacking energy: -123.208 Base-Backbone interact. energy: -0.757 local terms energy: -137.891692 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -526.066044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.066044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.414054 (E_RNA) where: Base-Base interactions energy: -374.851 where: short stacking energy: -145.467 Base-Backbone interact. energy: -0.067 local terms energy: -151.496973 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -49.658 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: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -497.489411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.489411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.783248 (E_RNA) where: Base-Base interactions energy: -348.358 where: short stacking energy: -134.736 Base-Backbone interact. energy: -0.691 local terms energy: -149.758131 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -511.778865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.778865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.309165 (E_RNA) where: Base-Base interactions energy: -356.173 where: short stacking energy: -142.800 Base-Backbone interact. energy: -0.173 local terms energy: -155.962727 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -431.368246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.368246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.261205 (E_RNA) where: Base-Base interactions energy: -315.350 where: short stacking energy: -108.774 Base-Backbone interact. energy: -0.356 local terms energy: -116.555786 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -431.934765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.934765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.653491 (E_RNA) where: Base-Base interactions energy: -308.140 where: short stacking energy: -115.150 Base-Backbone interact. energy: 0.608 local terms energy: -129.120782 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 4.719 (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: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -434.672403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.672403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.752432 (E_RNA) where: Base-Base interactions energy: -328.126 where: short stacking energy: -119.291 Base-Backbone interact. energy: 1.812 local terms energy: -112.984498 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -33.306 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.546 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -562.952755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.952755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.424107 (E_RNA) where: Base-Base interactions energy: -398.905 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.003 local terms energy: -164.516535 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -49.270 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: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -551.725279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.725279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.927558 (E_RNA) where: Base-Base interactions energy: -388.162 where: short stacking energy: -149.088 Base-Backbone interact. energy: -0.012 local terms energy: -163.752927 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -540.239544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.239544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.530250 (E_RNA) where: Base-Base interactions energy: -388.003 where: short stacking energy: -154.892 Base-Backbone interact. energy: -0.050 local terms energy: -152.477794 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -522.855601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.855601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.178703 (E_RNA) where: Base-Base interactions energy: -373.247 where: short stacking energy: -142.943 Base-Backbone interact. energy: -0.098 local terms energy: -149.833843 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -43.133 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: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -483.913699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.913699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.874525 (E_RNA) where: Base-Base interactions energy: -350.778 where: short stacking energy: -132.949 Base-Backbone interact. energy: -0.360 local terms energy: -134.736777 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 1.961 (S_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: 51 Temperature: 1.150000 Total energy: -517.664841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.664841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.979236 (E_RNA) where: Base-Base interactions energy: -378.777 where: short stacking energy: -146.187 Base-Backbone interact. energy: -0.169 local terms energy: -139.501488 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -499.690565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.690565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.933324 (E_RNA) where: Base-Base interactions energy: -354.815 where: short stacking energy: -133.661 Base-Backbone interact. energy: -0.805 local terms energy: -144.313677 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -439.446627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.446627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.165257 (E_RNA) where: Base-Base interactions energy: -323.153 where: short stacking energy: -119.407 Base-Backbone interact. energy: -0.730 local terms energy: -117.281633 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -419.069166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.069166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.517684 (E_RNA) where: Base-Base interactions energy: -317.488 where: short stacking energy: -114.388 Base-Backbone interact. energy: 0.119 local terms energy: -105.111038 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -412.662685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.662685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.005002 (E_RNA) where: Base-Base interactions energy: -300.760 where: short stacking energy: -105.936 Base-Backbone interact. energy: -0.098 local terms energy: -114.315634 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -565.450990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.450990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.603109 (E_RNA) where: Base-Base interactions energy: -400.840 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.008 local terms energy: -164.755092 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -548.854164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.854164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.208680 (E_RNA) where: Base-Base interactions energy: -389.595 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.082 local terms energy: -159.531225 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -546.951224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.951224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.129525 (E_RNA) where: Base-Base interactions energy: -385.616 where: short stacking energy: -152.480 Base-Backbone interact. energy: -0.007 local terms energy: -161.506658 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -523.057001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.057001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.400055 (E_RNA) where: Base-Base interactions energy: -366.572 where: short stacking energy: -135.101 Base-Backbone interact. energy: -0.785 local terms energy: -156.042547 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -525.527393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.527393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.074247 (E_RNA) where: Base-Base interactions energy: -371.043 where: short stacking energy: -141.814 Base-Backbone interact. energy: -0.100 local terms energy: -154.931064 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -46.047 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: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -450.768952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.768952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.541907 (E_RNA) where: Base-Base interactions energy: -330.179 where: short stacking energy: -122.228 Base-Backbone interact. energy: -0.482 local terms energy: -121.660962 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -498.609002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.609002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.156843 (E_RNA) where: Base-Base interactions energy: -366.015 where: short stacking energy: -132.496 Base-Backbone interact. energy: 1.914 local terms energy: -135.074565 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -446.877948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.877948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.978061 (E_RNA) where: Base-Base interactions energy: -326.721 where: short stacking energy: -123.050 Base-Backbone interact. energy: -0.491 local terms energy: -124.766800 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -426.569866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.569866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.927371 (E_RNA) where: Base-Base interactions energy: -304.270 where: short stacking energy: -112.769 Base-Backbone interact. energy: -1.027 local terms energy: -123.629971 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -417.432064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.432064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.663593 (E_RNA) where: Base-Base interactions energy: -298.544 where: short stacking energy: -107.262 Base-Backbone interact. energy: -0.767 local terms energy: -120.352655 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -552.539904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.539904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.781158 (E_RNA) where: Base-Base interactions energy: -390.670 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.003 local terms energy: -162.108491 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -50.290 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: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -547.441976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.441976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.591123 (E_RNA) where: Base-Base interactions energy: -387.618 where: short stacking energy: -148.946 Base-Backbone interact. energy: -0.003 local terms energy: -159.970061 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -545.165765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.165765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.843192 (E_RNA) where: Base-Base interactions energy: -385.176 where: short stacking energy: -152.835 Base-Backbone interact. energy: -0.045 local terms energy: -160.622657 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -522.236967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.236967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.486710 (E_RNA) where: Base-Base interactions energy: -373.733 where: short stacking energy: -142.023 Base-Backbone interact. energy: -0.000 local terms energy: -148.753397 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -529.945610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.945610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.492004 (E_RNA) where: Base-Base interactions energy: -370.218 where: short stacking energy: -147.387 Base-Backbone interact. energy: -0.012 local terms energy: -160.262416 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -502.254293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.254293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.543142 (E_RNA) where: Base-Base interactions energy: -359.818 where: short stacking energy: -138.986 Base-Backbone interact. energy: -0.899 local terms energy: -141.825985 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -41.317 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: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -450.893526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.893526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.737903 (E_RNA) where: Base-Base interactions energy: -325.805 where: short stacking energy: -129.103 Base-Backbone interact. energy: 0.813 local terms energy: -126.746143 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -31.056 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: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -468.200452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.200452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.087499 (E_RNA) where: Base-Base interactions energy: -332.161 where: short stacking energy: -124.599 Base-Backbone interact. energy: 1.090 local terms energy: -138.015995 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -414.212695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.212695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.656550 (E_RNA) where: Base-Base interactions energy: -312.661 where: short stacking energy: -109.115 Base-Backbone interact. energy: 1.038 local terms energy: -110.749084 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -441.110187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.110187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.876899 (E_RNA) where: Base-Base interactions energy: -321.682 where: short stacking energy: -120.418 Base-Backbone interact. energy: 1.185 local terms energy: -123.380768 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -559.626508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.626508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.847167 (E_RNA) where: Base-Base interactions energy: -396.716 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.012 local terms energy: -163.119596 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -50.983 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: 54 Temperature: 0.950000 Total energy: -533.866367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.866367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.212632 (E_RNA) where: Base-Base interactions energy: -387.839 where: short stacking energy: -146.447 Base-Backbone interact. energy: -0.016 local terms energy: -146.358366 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -545.228218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.228218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.454225 (E_RNA) where: Base-Base interactions energy: -385.838 where: short stacking energy: -148.115 Base-Backbone interact. energy: -0.070 local terms energy: -159.545902 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -532.049245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.049245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.834710 (E_RNA) where: Base-Base interactions energy: -372.445 where: short stacking energy: -146.557 Base-Backbone interact. energy: -0.002 local terms energy: -160.387483 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -45.430 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: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -514.866401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.866401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.536491 (E_RNA) where: Base-Base interactions energy: -372.029 where: short stacking energy: -143.208 Base-Backbone interact. energy: -0.030 local terms energy: -144.900623 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -509.487317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.487317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.704926 (E_RNA) where: Base-Base interactions energy: -375.322 where: short stacking energy: -151.891 Base-Backbone interact. energy: 1.135 local terms energy: -135.518063 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -457.918198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.918198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.110134 (E_RNA) where: Base-Base interactions energy: -334.893 where: short stacking energy: -119.937 Base-Backbone interact. energy: -0.269 local terms energy: -126.529069 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -452.845148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.845148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.808655 (E_RNA) where: Base-Base interactions energy: -324.104 where: short stacking energy: -121.829 Base-Backbone interact. energy: -0.118 local terms energy: -131.586664 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -445.312558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.312558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.951018 (E_RNA) where: Base-Base interactions energy: -330.392 where: short stacking energy: -116.243 Base-Backbone interact. energy: 0.077 local terms energy: -115.706725 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -412.421100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.421100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.863125 (E_RNA) where: Base-Base interactions energy: -293.086 where: short stacking energy: -95.392 Base-Backbone interact. energy: -0.277 local terms energy: -120.500833 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -551.441134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.441134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.768962 (E_RNA) where: Base-Base interactions energy: -394.839 where: short stacking energy: -152.330 Base-Backbone interact. energy: -0.046 local terms energy: -156.884695 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.453 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: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -552.576679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.576679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.003482 (E_RNA) where: Base-Base interactions energy: -395.212 where: short stacking energy: -155.538 Base-Backbone interact. energy: -0.001 local terms energy: -157.790405 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -530.793476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.793476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.869852 (E_RNA) where: Base-Base interactions energy: -382.943 where: short stacking energy: -152.904 Base-Backbone interact. energy: 0.351 local terms energy: -148.277507 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -524.062852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.062852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.253186 (E_RNA) where: Base-Base interactions energy: -375.665 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.020 local terms energy: -148.568054 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -48.003 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: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -527.158111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.158111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.656124 (E_RNA) where: Base-Base interactions energy: -367.473 where: short stacking energy: -140.182 Base-Backbone interact. energy: -0.001 local terms energy: -160.181723 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -48.803 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: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -500.333713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.333713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.426894 (E_RNA) where: Base-Base interactions energy: -363.126 where: short stacking energy: -135.940 Base-Backbone interact. energy: 1.047 local terms energy: -138.348022 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -40.489 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: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -451.172501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.172501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.653287 (E_RNA) where: Base-Base interactions energy: -333.431 where: short stacking energy: -125.701 Base-Backbone interact. energy: -0.779 local terms energy: -120.442840 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -451.848073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.848073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.677515 (E_RNA) where: Base-Base interactions energy: -324.243 where: short stacking energy: -118.535 Base-Backbone interact. energy: 0.216 local terms energy: -128.650693 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -37.301 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: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -433.534107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.534107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.069534 (E_RNA) where: Base-Base interactions energy: -308.301 where: short stacking energy: -109.944 Base-Backbone interact. energy: -0.147 local terms energy: -126.622150 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -413.996224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.996224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.695187 (E_RNA) where: Base-Base interactions energy: -310.947 where: short stacking energy: -108.674 Base-Backbone interact. energy: 3.609 local terms energy: -108.356914 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -552.217679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.217679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.496361 (E_RNA) where: Base-Base interactions energy: -385.700 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.035 local terms energy: -166.761291 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -545.464700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.464700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.603764 (E_RNA) where: Base-Base interactions energy: -390.239 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.016 local terms energy: -155.348926 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -49.770 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: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -537.075349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.075349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.365859 (E_RNA) where: Base-Base interactions energy: -378.767 where: short stacking energy: -151.013 Base-Backbone interact. energy: -0.017 local terms energy: -158.582259 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -534.970771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.970771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.116413 (E_RNA) where: Base-Base interactions energy: -378.643 where: short stacking energy: -147.939 Base-Backbone interact. energy: -0.002 local terms energy: -156.471117 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -509.064052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.064052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.265538 (E_RNA) where: Base-Base interactions energy: -372.365 where: short stacking energy: -138.425 Base-Backbone interact. energy: -0.408 local terms energy: -136.492792 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -510.327432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.327432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.758004 (E_RNA) where: Base-Base interactions energy: -359.463 where: short stacking energy: -145.323 Base-Backbone interact. energy: -0.007 local terms energy: -151.287554 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -475.075571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.075571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.489735 (E_RNA) where: Base-Base interactions energy: -343.239 where: short stacking energy: -123.820 Base-Backbone interact. energy: 0.260 local terms energy: -133.552615 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -442.002261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.002261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.636444 (E_RNA) where: Base-Base interactions energy: -322.141 where: short stacking energy: -119.696 Base-Backbone interact. energy: 4.009 local terms energy: -127.504228 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -432.432138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.432138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.999936 (E_RNA) where: Base-Base interactions energy: -306.384 where: short stacking energy: -117.256 Base-Backbone interact. energy: 1.887 local terms energy: -129.503331 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 1.568 (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: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -424.094935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.094935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.418934 (E_RNA) where: Base-Base interactions energy: -314.017 where: short stacking energy: -102.248 Base-Backbone interact. energy: -1.156 local terms energy: -110.245331 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -28.202 Dist. restrs. and SS energy: 1.324 (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: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -557.013763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.013763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.493136 (E_RNA) where: Base-Base interactions energy: -394.559 where: short stacking energy: -154.184 Base-Backbone interact. energy: -0.038 local terms energy: -162.896433 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -549.235296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.235296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.574603 (E_RNA) where: Base-Base interactions energy: -390.300 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.001 local terms energy: -159.273271 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.898 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: 57 Temperature: 1.000000 Total energy: -527.750536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.750536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.953062 (E_RNA) where: Base-Base interactions energy: -377.512 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.003 local terms energy: -150.438846 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -527.267745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.267745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.926657 (E_RNA) where: Base-Base interactions energy: -367.250 where: short stacking energy: -143.207 Base-Backbone interact. energy: -0.134 local terms energy: -160.542670 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -501.722334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.722334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.970247 (E_RNA) where: Base-Base interactions energy: -361.796 where: short stacking energy: -130.509 Base-Backbone interact. energy: -0.120 local terms energy: -140.053617 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -42.391 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: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -506.458984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.458984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.189511 (E_RNA) where: Base-Base interactions energy: -367.585 where: short stacking energy: -141.736 Base-Backbone interact. energy: 0.951 local terms energy: -140.746113 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -472.251973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.251973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.973769 (E_RNA) where: Base-Base interactions energy: -357.043 where: short stacking energy: -133.439 Base-Backbone interact. energy: 5.012 local terms energy: -124.495999 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -446.119536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.119536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.746259 (E_RNA) where: Base-Base interactions energy: -319.559 where: short stacking energy: -118.127 Base-Backbone interact. energy: 1.147 local terms energy: -130.334605 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -33.172 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -426.678324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.678324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.190235 (E_RNA) where: Base-Base interactions energy: -304.875 where: short stacking energy: -118.476 Base-Backbone interact. energy: -1.652 local terms energy: -124.065018 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -388.000063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.000063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.635960 (E_RNA) where: Base-Base interactions energy: -294.107 where: short stacking energy: -95.801 Base-Backbone interact. energy: -0.506 local terms energy: -97.022574 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -555.777000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.777000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.259791 (E_RNA) where: Base-Base interactions energy: -394.856 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.000 local terms energy: -161.403101 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -50.141 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: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -554.390366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.390366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.816182 (E_RNA) where: Base-Base interactions energy: -391.734 where: short stacking energy: -153.815 Base-Backbone interact. energy: 0.156 local terms energy: -163.238198 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -536.602359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.602359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.607897 (E_RNA) where: Base-Base interactions energy: -381.747 where: short stacking energy: -146.522 Base-Backbone interact. energy: -0.028 local terms energy: -154.832416 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -528.352130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.352130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.537748 (E_RNA) where: Base-Base interactions energy: -382.253 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.117 local terms energy: -146.167433 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -518.233119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.233119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.672215 (E_RNA) where: Base-Base interactions energy: -382.484 where: short stacking energy: -146.851 Base-Backbone interact. energy: -0.007 local terms energy: -136.180525 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -45.202 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: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -509.064223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.064223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.545194 (E_RNA) where: Base-Base interactions energy: -364.184 where: short stacking energy: -142.254 Base-Backbone interact. energy: -0.326 local terms energy: -145.035356 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -463.941198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.941198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.868951 (E_RNA) where: Base-Base interactions energy: -349.515 where: short stacking energy: -127.692 Base-Backbone interact. energy: 0.038 local terms energy: -116.391301 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -449.104567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.104567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.130196 (E_RNA) where: Base-Base interactions energy: -323.634 where: short stacking energy: -120.024 Base-Backbone interact. energy: 1.077 local terms energy: -128.573007 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -30.706 Dist. restrs. and SS energy: 2.026 (S_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: 58 Temperature: 1.300000 Total energy: -422.438463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.438463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.781564 (E_RNA) where: Base-Base interactions energy: -307.565 where: short stacking energy: -115.694 Base-Backbone interact. energy: -0.250 local terms energy: -118.106235 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -424.044591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.044591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.036079 (E_RNA) where: Base-Base interactions energy: -301.719 where: short stacking energy: -105.501 Base-Backbone interact. energy: 2.746 local terms energy: -130.063405 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -564.581471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.581471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.748329 (E_RNA) where: Base-Base interactions energy: -401.314 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.002 local terms energy: -163.432926 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -560.050930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.050930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.279397 (E_RNA) where: Base-Base interactions energy: -392.904 where: short stacking energy: -153.247 Base-Backbone interact. energy: -0.084 local terms energy: -167.291408 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -541.453458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.453458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.487197 (E_RNA) where: Base-Base interactions energy: -393.691 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.001 local terms energy: -147.794348 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -530.583563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.583563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.665662 (E_RNA) where: Base-Base interactions energy: -375.041 where: short stacking energy: -144.181 Base-Backbone interact. energy: -0.026 local terms energy: -155.598766 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -512.361852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.361852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.802621 (E_RNA) where: Base-Base interactions energy: -369.316 where: short stacking energy: -137.204 Base-Backbone interact. energy: -0.021 local terms energy: -143.465885 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -491.004305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.004305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.193545 (E_RNA) where: Base-Base interactions energy: -358.472 where: short stacking energy: -129.843 Base-Backbone interact. energy: -0.170 local terms energy: -132.551934 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -462.850507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.850507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.312628 (E_RNA) where: Base-Base interactions energy: -344.910 where: short stacking energy: -123.174 Base-Backbone interact. energy: 0.027 local terms energy: -120.067646 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -472.348848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.348848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.059800 (E_RNA) where: Base-Base interactions energy: -339.168 where: short stacking energy: -129.350 Base-Backbone interact. energy: -0.412 local terms energy: -133.480289 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -450.721437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.721437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.080401 (E_RNA) where: Base-Base interactions energy: -316.355 where: short stacking energy: -111.479 Base-Backbone interact. energy: -0.793 local terms energy: -135.250112 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -398.429462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.429462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.882710 (E_RNA) where: Base-Base interactions energy: -288.729 where: short stacking energy: -107.183 Base-Backbone interact. energy: 1.417 local terms energy: -113.570718 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -548.629479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.629479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.809647 (E_RNA) where: Base-Base interactions energy: -388.780 where: short stacking energy: -152.578 Base-Backbone interact. energy: -0.003 local terms energy: -160.026381 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -562.382052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.382052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.441626 (E_RNA) where: Base-Base interactions energy: -393.093 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.242 local terms energy: -169.123709 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -533.906657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.906657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.210039 (E_RNA) where: Base-Base interactions energy: -378.100 where: short stacking energy: -147.736 Base-Backbone interact. energy: -0.000 local terms energy: -156.109660 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -526.606275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.606275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.072082 (E_RNA) where: Base-Base interactions energy: -378.783 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.007 local terms energy: -148.281602 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -48.196 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: 60 Temperature: 1.100000 Total energy: -495.994366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.994366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.953891 (E_RNA) where: Base-Base interactions energy: -352.029 where: short stacking energy: -128.128 Base-Backbone interact. energy: -0.125 local terms energy: -144.799765 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -38.492 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: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -527.295046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.295046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.529049 (E_RNA) where: Base-Base interactions energy: -370.407 where: short stacking energy: -140.189 Base-Backbone interact. energy: -0.074 local terms energy: -157.047992 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -46.241 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: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -466.715204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.715204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.146000 (E_RNA) where: Base-Base interactions energy: -334.991 where: short stacking energy: -124.318 Base-Backbone interact. energy: 0.649 local terms energy: -132.804080 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -441.905815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.905815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.134639 (E_RNA) where: Base-Base interactions energy: -328.298 where: short stacking energy: -118.972 Base-Backbone interact. energy: 1.968 local terms energy: -117.804346 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 2.229 (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: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -419.073260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.073260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.019022 (E_RNA) where: Base-Base interactions energy: -301.106 where: short stacking energy: -114.533 Base-Backbone interact. energy: 0.994 local terms energy: -122.906818 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -441.582119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.582119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.500122 (E_RNA) where: Base-Base interactions energy: -334.038 where: short stacking energy: -124.128 Base-Backbone interact. energy: 0.308 local terms energy: -109.769851 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -555.474444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.474444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.609754 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -154.533 Base-Backbone interact. energy: -0.003 local terms energy: -158.811319 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -48.243 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: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -540.886251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.886251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.020505 (E_RNA) where: Base-Base interactions energy: -388.660 where: short stacking energy: -151.435 Base-Backbone interact. energy: -0.033 local terms energy: -152.327124 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -538.260041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.260041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.605413 (E_RNA) where: Base-Base interactions energy: -386.764 where: short stacking energy: -149.890 Base-Backbone interact. energy: -0.003 local terms energy: -153.518259 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -520.163617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.163617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.361743 (E_RNA) where: Base-Base interactions energy: -376.490 where: short stacking energy: -140.417 Base-Backbone interact. energy: -0.189 local terms energy: -143.682235 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -499.071196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.071196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.538521 (E_RNA) where: Base-Base interactions energy: -350.417 where: short stacking energy: -127.348 Base-Backbone interact. energy: -0.164 local terms energy: -148.958030 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -463.312032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.312032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.017905 (E_RNA) where: Base-Base interactions energy: -345.897 where: short stacking energy: -129.257 Base-Backbone interact. energy: -0.046 local terms energy: -118.074828 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -34.193 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: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -502.113975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.113975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.833068 (E_RNA) where: Base-Base interactions energy: -360.970 where: short stacking energy: -144.015 Base-Backbone interact. energy: -0.045 local terms energy: -141.818775 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -48.718 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: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -444.948595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.948595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.044290 (E_RNA) where: Base-Base interactions energy: -328.621 where: short stacking energy: -113.740 Base-Backbone interact. energy: 4.043 local terms energy: -121.466481 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -33.446 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: 61 Temperature: 1.300000 Total energy: -439.677767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.677767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.138066 (E_RNA) where: Base-Base interactions energy: -323.415 where: short stacking energy: -119.000 Base-Backbone interact. energy: 3.388 local terms energy: -121.768311 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -438.328695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.328695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.739740 (E_RNA) where: Base-Base interactions energy: -309.223 where: short stacking energy: -118.699 Base-Backbone interact. energy: -0.277 local terms energy: -130.561315 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -551.701499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.701499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.731322 (E_RNA) where: Base-Base interactions energy: -386.769 where: short stacking energy: -154.870 Base-Backbone interact. energy: -0.013 local terms energy: -164.948834 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -533.601606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.601606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.971209 (E_RNA) where: Base-Base interactions energy: -375.233 where: short stacking energy: -141.308 Base-Backbone interact. energy: -0.016 local terms energy: -158.722019 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -531.509589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.509589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.840792 (E_RNA) where: Base-Base interactions energy: -384.236 where: short stacking energy: -148.306 Base-Backbone interact. energy: -0.001 local terms energy: -147.603369 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -45.283 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: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -542.418680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.418680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.584456 (E_RNA) where: Base-Base interactions energy: -379.911 where: short stacking energy: -148.905 Base-Backbone interact. energy: -0.001 local terms energy: -162.672128 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -465.949643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.949643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.588277 (E_RNA) where: Base-Base interactions energy: -343.243 where: short stacking energy: -134.386 Base-Backbone interact. energy: -0.822 local terms energy: -129.256224 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.733 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -503.800905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.800905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.610056 (E_RNA) where: Base-Base interactions energy: -370.113 where: short stacking energy: -141.741 Base-Backbone interact. energy: -0.256 local terms energy: -134.240838 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -503.710416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.710416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.957976 (E_RNA) where: Base-Base interactions energy: -363.400 where: short stacking energy: -139.491 Base-Backbone interact. energy: -0.292 local terms energy: -140.265994 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -44.249 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: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -437.916381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.916381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.521916 (E_RNA) where: Base-Base interactions energy: -319.004 where: short stacking energy: -121.992 Base-Backbone interact. energy: -0.194 local terms energy: -121.324487 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -439.496912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.496912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.285508 (E_RNA) where: Base-Base interactions energy: -322.376 where: short stacking energy: -113.127 Base-Backbone interact. energy: -0.989 local terms energy: -120.920922 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -418.914917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.914917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.663969 (E_RNA) where: Base-Base interactions energy: -303.994 where: short stacking energy: -110.952 Base-Backbone interact. energy: -0.351 local terms energy: -120.431951 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -555.557579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.557579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.866512 (E_RNA) where: Base-Base interactions energy: -395.164 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.060 local terms energy: -160.642455 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -543.682035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.682035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.113567 (E_RNA) where: Base-Base interactions energy: -390.448 where: short stacking energy: -149.958 Base-Backbone interact. energy: -0.026 local terms energy: -153.639612 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -533.671669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.671669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.805017 (E_RNA) where: Base-Base interactions energy: -383.254 where: short stacking energy: -148.542 Base-Backbone interact. energy: -0.001 local terms energy: -150.550092 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -537.074602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.074602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.308776 (E_RNA) where: Base-Base interactions energy: -381.800 where: short stacking energy: -149.876 Base-Backbone interact. energy: -0.009 local terms energy: -155.500564 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -468.526485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.526485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.574940 (E_RNA) where: Base-Base interactions energy: -332.806 where: short stacking energy: -120.141 Base-Backbone interact. energy: 1.639 local terms energy: -138.903121 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -506.377321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.377321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.858205 (E_RNA) where: Base-Base interactions energy: -357.128 where: short stacking energy: -130.135 Base-Backbone interact. energy: -0.089 local terms energy: -149.640591 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -475.537186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.537186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.675356 (E_RNA) where: Base-Base interactions energy: -343.947 where: short stacking energy: -128.277 Base-Backbone interact. energy: -0.250 local terms energy: -132.478417 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -39.035 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: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -458.659083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.659083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.217357 (E_RNA) where: Base-Base interactions energy: -315.845 where: short stacking energy: -126.416 Base-Backbone interact. energy: 0.173 local terms energy: -144.544812 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -37.301 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: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -442.925824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.925824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.577900 (E_RNA) where: Base-Base interactions energy: -328.173 where: short stacking energy: -118.184 Base-Backbone interact. energy: -0.504 local terms energy: -115.964792 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -387.784317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.784317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.763344 (E_RNA) where: Base-Base interactions energy: -274.264 where: short stacking energy: -104.224 Base-Backbone interact. energy: -0.629 local terms energy: -117.659976 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -546.190108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.190108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.780088 (E_RNA) where: Base-Base interactions energy: -386.975 where: short stacking energy: -151.138 Base-Backbone interact. energy: -0.037 local terms energy: -159.768107 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -47.252 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: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -543.485806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.485806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.713006 (E_RNA) where: Base-Base interactions energy: -395.215 where: short stacking energy: -151.256 Base-Backbone interact. energy: -0.063 local terms energy: -148.435169 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -536.529682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.529682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.611826 (E_RNA) where: Base-Base interactions energy: -387.419 where: short stacking energy: -150.321 Base-Backbone interact. energy: -0.002 local terms energy: -149.191021 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -535.958622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.958622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.287866 (E_RNA) where: Base-Base interactions energy: -377.136 where: short stacking energy: -146.591 Base-Backbone interact. energy: -0.003 local terms energy: -159.148551 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -524.740470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.740470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.140799 (E_RNA) where: Base-Base interactions energy: -373.447 where: short stacking energy: -144.359 Base-Backbone interact. energy: -0.015 local terms energy: -151.679398 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -51.045 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: 64 Temperature: 1.150000 Total energy: -453.310542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.310542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.146547 (E_RNA) where: Base-Base interactions energy: -322.118 where: short stacking energy: -117.146 Base-Backbone interact. energy: 0.051 local terms energy: -133.062676 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -491.612559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.612559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.618451 (E_RNA) where: Base-Base interactions energy: -348.286 where: short stacking energy: -130.515 Base-Backbone interact. energy: -0.136 local terms energy: -144.195667 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -446.215825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.215825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.071428 (E_RNA) where: Base-Base interactions energy: -321.017 where: short stacking energy: -113.569 Base-Backbone interact. energy: 0.224 local terms energy: -129.279221 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -409.061155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.061155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.863388 (E_RNA) where: Base-Base interactions energy: -300.213 where: short stacking energy: -107.573 Base-Backbone interact. energy: -0.713 local terms energy: -110.937491 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -33.668 Dist. restrs. and SS energy: 2.802 (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: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -436.343188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.343188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.965775 (E_RNA) where: Base-Base interactions energy: -314.666 where: short stacking energy: -111.494 Base-Backbone interact. energy: 0.125 local terms energy: -123.759287 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -546.357270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.357270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.618647 (E_RNA) where: Base-Base interactions energy: -388.884 where: short stacking energy: -154.745 Base-Backbone interact. energy: -0.008 local terms energy: -157.726170 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -542.883240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.883240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.039350 (E_RNA) where: Base-Base interactions energy: -385.344 where: short stacking energy: -144.298 Base-Backbone interact. energy: -0.028 local terms energy: -157.668120 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -538.722834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.722834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.824654 (E_RNA) where: Base-Base interactions energy: -376.922 where: short stacking energy: -145.064 Base-Backbone interact. energy: 0.658 local terms energy: -162.560000 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -47.093 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: 65 Temperature: 1.050000 Total energy: -538.495127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.495127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.636472 (E_RNA) where: Base-Base interactions energy: -389.843 where: short stacking energy: -148.542 Base-Backbone interact. energy: -0.006 local terms energy: -148.787054 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -518.787198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.787198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.269997 (E_RNA) where: Base-Base interactions energy: -376.072 where: short stacking energy: -144.265 Base-Backbone interact. energy: -0.015 local terms energy: -143.183365 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -44.962 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: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -515.321704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.321704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.420444 (E_RNA) where: Base-Base interactions energy: -362.542 where: short stacking energy: -137.886 Base-Backbone interact. energy: -0.005 local terms energy: -152.873746 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -452.159854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.159854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.388855 (E_RNA) where: Base-Base interactions energy: -327.108 where: short stacking energy: -122.141 Base-Backbone interact. energy: 1.758 local terms energy: -129.038967 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -423.026451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.026451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.457885 (E_RNA) where: Base-Base interactions energy: -313.554 where: short stacking energy: -106.216 Base-Backbone interact. energy: -1.385 local terms energy: -108.518750 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -25.400 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: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -435.749050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.749050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.589706 (E_RNA) where: Base-Base interactions energy: -321.451 where: short stacking energy: -112.713 Base-Backbone interact. energy: -0.147 local terms energy: -116.991535 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -420.166271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.166271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.639268 (E_RNA) where: Base-Base interactions energy: -309.040 where: short stacking energy: -115.998 Base-Backbone interact. energy: 0.221 local terms energy: -113.970643 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 2.473 (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: 66 Temperature: 0.900000 Total energy: -541.992901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.992901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.247692 (E_RNA) where: Base-Base interactions energy: -391.487 where: short stacking energy: -157.355 Base-Backbone interact. energy: -0.288 local terms energy: -150.472538 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -44.610 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: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -548.929737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.929737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.134419 (E_RNA) where: Base-Base interactions energy: -390.796 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.003 local terms energy: -158.335920 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -536.636086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.636086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.020036 (E_RNA) where: Base-Base interactions energy: -376.175 where: short stacking energy: -149.170 Base-Backbone interact. energy: -0.003 local terms energy: -160.842577 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -538.796033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.796033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.174702 (E_RNA) where: Base-Base interactions energy: -385.621 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.003 local terms energy: -153.551297 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -524.891684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.891684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.516848 (E_RNA) where: Base-Base interactions energy: -373.676 where: short stacking energy: -150.495 Base-Backbone interact. energy: -0.126 local terms energy: -151.714301 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -49.985 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: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -513.222347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.222347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.801130 (E_RNA) where: Base-Base interactions energy: -365.541 where: short stacking energy: -136.794 Base-Backbone interact. energy: -0.072 local terms energy: -148.188764 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -444.069874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.069874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.879753 (E_RNA) where: Base-Base interactions energy: -314.641 where: short stacking energy: -116.347 Base-Backbone interact. energy: -0.756 local terms energy: -130.482617 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -431.596351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.596351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.013664 (E_RNA) where: Base-Base interactions energy: -314.883 where: short stacking energy: -116.253 Base-Backbone interact. energy: -0.898 local terms energy: -119.702270 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -29.194 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -428.747538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.747538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.152917 (E_RNA) where: Base-Base interactions energy: -302.128 where: short stacking energy: -110.387 Base-Backbone interact. energy: 1.551 local terms energy: -132.154874 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.579 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -415.166741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.166741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.315908 (E_RNA) where: Base-Base interactions energy: -304.729 where: short stacking energy: -111.681 Base-Backbone interact. energy: -0.498 local terms energy: -111.089076 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -33.061 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: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -547.823817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.823817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.107545 (E_RNA) where: Base-Base interactions energy: -386.930 where: short stacking energy: -153.825 Base-Backbone interact. energy: -0.014 local terms energy: -161.164028 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -546.538897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.538897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.941741 (E_RNA) where: Base-Base interactions energy: -384.798 where: short stacking energy: -155.703 Base-Backbone interact. energy: -0.581 local terms energy: -161.563495 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -534.345816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.345816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.494375 (E_RNA) where: Base-Base interactions energy: -390.534 where: short stacking energy: -153.550 Base-Backbone interact. energy: -0.005 local terms energy: -145.052236 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -519.768113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.768113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.939148 (E_RNA) where: Base-Base interactions energy: -368.289 where: short stacking energy: -142.760 Base-Backbone interact. energy: -0.052 local terms energy: -151.597838 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -527.706672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.706672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.937109 (E_RNA) where: Base-Base interactions energy: -380.355 where: short stacking energy: -148.152 Base-Backbone interact. energy: -0.002 local terms energy: -147.579908 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -513.318165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.318165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.449790 (E_RNA) where: Base-Base interactions energy: -384.618 where: short stacking energy: -148.753 Base-Backbone interact. energy: -0.003 local terms energy: -128.828928 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -46.556 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: 67 Temperature: 1.200000 Total energy: -445.121969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.121969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.228872 (E_RNA) where: Base-Base interactions energy: -320.783 where: short stacking energy: -113.375 Base-Backbone interact. energy: -0.839 local terms energy: -128.655749 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -428.547584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.547584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.828789 (E_RNA) where: Base-Base interactions energy: -307.609 where: short stacking energy: -112.254 Base-Backbone interact. energy: -1.025 local terms energy: -123.242000 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -406.826417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.826417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.559982 (E_RNA) where: Base-Base interactions energy: -301.344 where: short stacking energy: -100.764 Base-Backbone interact. energy: -1.153 local terms energy: -110.555247 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.492 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -406.275247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.275247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.017591 (E_RNA) where: Base-Base interactions energy: -286.167 where: short stacking energy: -108.437 Base-Backbone interact. energy: 1.733 local terms energy: -128.584266 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -552.400540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.400540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.774155 (E_RNA) where: Base-Base interactions energy: -395.632 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.012 local terms energy: -157.129502 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -532.264497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.264497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.470101 (E_RNA) where: Base-Base interactions energy: -378.398 where: short stacking energy: -141.264 Base-Backbone interact. energy: -0.042 local terms energy: -154.030792 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -532.819255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.819255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.164259 (E_RNA) where: Base-Base interactions energy: -381.088 where: short stacking energy: -145.582 Base-Backbone interact. energy: -0.005 local terms energy: -152.070723 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -528.094020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.094020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.196898 (E_RNA) where: Base-Base interactions energy: -373.687 where: short stacking energy: -150.905 Base-Backbone interact. energy: -0.218 local terms energy: -154.793829 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -523.243372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.243372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.692230 (E_RNA) where: Base-Base interactions energy: -372.551 where: short stacking energy: -139.092 Base-Backbone interact. energy: -0.048 local terms energy: -151.092811 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -45.154 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: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -500.430722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.430722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.506051 (E_RNA) where: Base-Base interactions energy: -358.337 where: short stacking energy: -135.691 Base-Backbone interact. energy: -0.032 local terms energy: -142.137460 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -445.997122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.997122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.969361 (E_RNA) where: Base-Base interactions energy: -326.023 where: short stacking energy: -126.792 Base-Backbone interact. energy: -1.844 local terms energy: -121.408979 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -448.182081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.182081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.057857 (E_RNA) where: Base-Base interactions energy: -330.161 where: short stacking energy: -116.678 Base-Backbone interact. energy: 4.433 local terms energy: -124.329580 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -455.109790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.109790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.153089 (E_RNA) where: Base-Base interactions energy: -329.694 where: short stacking energy: -118.187 Base-Backbone interact. energy: -0.207 local terms energy: -126.251841 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -422.668962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.668962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.366325 (E_RNA) where: Base-Base interactions energy: -293.792 where: short stacking energy: -102.660 Base-Backbone interact. energy: 1.003 local terms energy: -137.700524 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -553.357238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.357238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.452735 (E_RNA) where: Base-Base interactions energy: -395.269 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.012 local terms energy: -158.171692 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -50.050 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: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -530.610323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.610323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.010551 (E_RNA) where: Base-Base interactions energy: -377.865 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.006 local terms energy: -153.139645 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -534.982272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.982272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.077560 (E_RNA) where: Base-Base interactions energy: -382.319 where: short stacking energy: -148.138 Base-Backbone interact. energy: -0.179 local terms energy: -152.578774 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -531.418135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.418135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.438878 (E_RNA) where: Base-Base interactions energy: -380.533 where: short stacking energy: -138.625 Base-Backbone interact. energy: 0.918 local terms energy: -151.824537 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -45.555 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: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -522.564713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.564713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.833657 (E_RNA) where: Base-Base interactions energy: -374.509 where: short stacking energy: -143.007 Base-Backbone interact. energy: -0.045 local terms energy: -148.279418 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -45.083 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: 69 Temperature: 1.150000 Total energy: -509.012336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.012336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.341608 (E_RNA) where: Base-Base interactions energy: -372.554 where: short stacking energy: -141.304 Base-Backbone interact. energy: -0.001 local terms energy: -136.786237 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -463.790077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.790077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.819748 (E_RNA) where: Base-Base interactions energy: -337.098 where: short stacking energy: -126.288 Base-Backbone interact. energy: 3.171 local terms energy: -130.978900 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -457.783322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.783322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.435406 (E_RNA) where: Base-Base interactions energy: -332.629 where: short stacking energy: -128.042 Base-Backbone interact. energy: -0.409 local terms energy: -125.396710 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -430.571974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.571974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.423203 (E_RNA) where: Base-Base interactions energy: -314.927 where: short stacking energy: -124.270 Base-Backbone interact. energy: -0.466 local terms energy: -120.029734 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -410.101878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.101878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.535588 (E_RNA) where: Base-Base interactions energy: -306.357 where: short stacking energy: -104.070 Base-Backbone interact. energy: -0.315 local terms energy: -103.863516 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -10.157 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -549.246213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.246213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.364096 (E_RNA) where: Base-Base interactions energy: -386.284 where: short stacking energy: -153.094 Base-Backbone interact. energy: -0.021 local terms energy: -163.059517 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -557.739728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.739728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.973830 (E_RNA) where: Base-Base interactions energy: -389.827 where: short stacking energy: -156.215 Base-Backbone interact. energy: -0.005 local terms energy: -168.142551 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -537.626773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.626773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.083270 (E_RNA) where: Base-Base interactions energy: -377.139 where: short stacking energy: -149.545 Base-Backbone interact. energy: -0.002 local terms energy: -160.942112 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -533.118882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.118882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.403500 (E_RNA) where: Base-Base interactions energy: -379.268 where: short stacking energy: -143.332 Base-Backbone interact. energy: -0.076 local terms energy: -154.059880 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -519.579472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.579472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.617983 (E_RNA) where: Base-Base interactions energy: -368.405 where: short stacking energy: -138.601 Base-Backbone interact. energy: -0.053 local terms energy: -151.159944 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -47.547 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: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -509.481374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.481374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.847919 (E_RNA) where: Base-Base interactions energy: -363.417 where: short stacking energy: -148.011 Base-Backbone interact. energy: -0.008 local terms energy: -146.423278 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -47.559 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: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -462.214192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.214192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.387136 (E_RNA) where: Base-Base interactions energy: -332.624 where: short stacking energy: -124.057 Base-Backbone interact. energy: -1.217 local terms energy: -129.546042 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -469.111790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.111790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.367801 (E_RNA) where: Base-Base interactions energy: -340.144 where: short stacking energy: -120.534 Base-Backbone interact. energy: -1.297 local terms energy: -128.198722 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -436.198954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.198954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.689636 (E_RNA) where: Base-Base interactions energy: -319.365 where: short stacking energy: -110.720 Base-Backbone interact. energy: -0.501 local terms energy: -116.824048 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -410.654338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.654338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.570013 (E_RNA) where: Base-Base interactions energy: -293.419 where: short stacking energy: -110.056 Base-Backbone interact. energy: -0.081 local terms energy: -119.069544 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -30.991 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: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -543.891818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.891818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.274446 (E_RNA) where: Base-Base interactions energy: -383.983 where: short stacking energy: -153.627 Base-Backbone interact. energy: -0.037 local terms energy: -161.242194 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -559.314811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.314811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.701222 (E_RNA) where: Base-Base interactions energy: -395.368 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.555 local terms energy: -163.778867 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -549.368302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.368302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.515681 (E_RNA) where: Base-Base interactions energy: -383.924 where: short stacking energy: -149.658 Base-Backbone interact. energy: -0.001 local terms energy: -165.590219 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -48.334 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: 71 Temperature: 1.050000 Total energy: -516.156456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.156456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.690866 (E_RNA) where: Base-Base interactions energy: -369.196 where: short stacking energy: -144.036 Base-Backbone interact. energy: 0.193 local terms energy: -147.688277 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -521.929745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.929745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.689135 (E_RNA) where: Base-Base interactions energy: -371.698 where: short stacking energy: -146.635 Base-Backbone interact. energy: -0.578 local terms energy: -150.412489 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -510.152637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.152637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.287492 (E_RNA) where: Base-Base interactions energy: -377.982 where: short stacking energy: -147.943 Base-Backbone interact. energy: -0.124 local terms energy: -132.181553 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -45.311 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: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -476.534726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.534726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.052379 (E_RNA) where: Base-Base interactions energy: -338.699 where: short stacking energy: -123.731 Base-Backbone interact. energy: 0.308 local terms energy: -140.661986 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -477.435193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.435193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.789120 (E_RNA) where: Base-Base interactions energy: -346.122 where: short stacking energy: -129.470 Base-Backbone interact. energy: -0.105 local terms energy: -133.058133 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -424.819962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.819962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.978024 (E_RNA) where: Base-Base interactions energy: -313.959 where: short stacking energy: -115.666 Base-Backbone interact. energy: 0.744 local terms energy: -113.762929 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -423.162156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.162156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.455707 (E_RNA) where: Base-Base interactions energy: -304.939 where: short stacking energy: -108.573 Base-Backbone interact. energy: -0.051 local terms energy: -121.465865 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -553.161528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.161528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.584096 (E_RNA) where: Base-Base interactions energy: -392.465 where: short stacking energy: -152.209 Base-Backbone interact. energy: -0.005 local terms energy: -161.114314 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -45.601 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: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -534.620467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.620467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.226530 (E_RNA) where: Base-Base interactions energy: -377.744 where: short stacking energy: -145.296 Base-Backbone interact. energy: -0.099 local terms energy: -157.383536 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -48.044 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: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -534.576325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.576325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.896245 (E_RNA) where: Base-Base interactions energy: -386.830 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.007 local terms energy: -148.059210 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -522.008960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.008960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.266077 (E_RNA) where: Base-Base interactions energy: -366.342 where: short stacking energy: -138.354 Base-Backbone interact. energy: -0.142 local terms energy: -155.782817 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -518.269201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.269201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.781979 (E_RNA) where: Base-Base interactions energy: -373.044 where: short stacking energy: -147.122 Base-Backbone interact. energy: -0.001 local terms energy: -145.737386 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -509.122510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.122510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.360885 (E_RNA) where: Base-Base interactions energy: -364.903 where: short stacking energy: -136.269 Base-Backbone interact. energy: -0.026 local terms energy: -144.431035 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -44.201 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: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -474.870494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.870494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.444755 (E_RNA) where: Base-Base interactions energy: -351.134 where: short stacking energy: -135.545 Base-Backbone interact. energy: 0.756 local terms energy: -125.066385 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -35.332 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: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -453.682575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.682575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.463149 (E_RNA) where: Base-Base interactions energy: -332.804 where: short stacking energy: -124.373 Base-Backbone interact. energy: 0.610 local terms energy: -123.268802 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -430.059887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.059887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.637820 (E_RNA) where: Base-Base interactions energy: -313.700 where: short stacking energy: -118.022 Base-Backbone interact. energy: -0.570 local terms energy: -117.367700 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -394.609874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.609874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.057081 (E_RNA) where: Base-Base interactions energy: -273.118 where: short stacking energy: -105.193 Base-Backbone interact. energy: 1.267 local terms energy: -130.723912 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -549.328810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.328810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.869202 (E_RNA) where: Base-Base interactions energy: -394.992 where: short stacking energy: -153.635 Base-Backbone interact. energy: -0.596 local terms energy: -154.281668 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -50.164 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: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -544.974181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.974181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.219577 (E_RNA) where: Base-Base interactions energy: -389.223 where: short stacking energy: -152.730 Base-Backbone interact. energy: -0.417 local terms energy: -155.579297 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -537.328609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.328609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.623380 (E_RNA) where: Base-Base interactions energy: -385.486 where: short stacking energy: -152.628 Base-Backbone interact. energy: -0.003 local terms energy: -152.133831 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -522.914565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.914565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.223675 (E_RNA) where: Base-Base interactions energy: -376.315 where: short stacking energy: -147.509 Base-Backbone interact. energy: -0.002 local terms energy: -146.906908 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -45.591 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: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -519.381232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.381232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.708732 (E_RNA) where: Base-Base interactions energy: -376.961 where: short stacking energy: -146.983 Base-Backbone interact. energy: -0.004 local terms energy: -143.167868 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -481.933887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.933887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.381764 (E_RNA) where: Base-Base interactions energy: -351.257 where: short stacking energy: -129.872 Base-Backbone interact. energy: -0.654 local terms energy: -134.406007 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.936 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -505.425212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.425212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.916338 (E_RNA) where: Base-Base interactions energy: -369.626 where: short stacking energy: -141.546 Base-Backbone interact. energy: -0.018 local terms energy: -136.272460 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -44.083 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: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -462.230862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.230862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.680813 (E_RNA) where: Base-Base interactions energy: -335.862 where: short stacking energy: -119.330 Base-Backbone interact. energy: -0.835 local terms energy: -125.983794 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -35.581 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: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -431.427948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.427948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.400497 (E_RNA) where: Base-Base interactions energy: -313.833 where: short stacking energy: -108.428 Base-Backbone interact. energy: -0.206 local terms energy: -118.361270 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -421.052815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.052815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.008444 (E_RNA) where: Base-Base interactions energy: -300.470 where: short stacking energy: -119.765 Base-Backbone interact. energy: -0.214 local terms energy: -125.324358 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -555.183189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.183189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.297048 (E_RNA) where: Base-Base interactions energy: -388.216 where: short stacking energy: -150.055 Base-Backbone interact. energy: -0.129 local terms energy: -166.989620 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -539.938639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.938639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.010683 (E_RNA) where: Base-Base interactions energy: -384.037 where: short stacking energy: -151.547 Base-Backbone interact. energy: -0.072 local terms energy: -158.081419 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -529.159268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.159268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.223999 (E_RNA) where: Base-Base interactions energy: -381.645 where: short stacking energy: -146.809 Base-Backbone interact. energy: -0.001 local terms energy: -147.577593 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -535.152280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.152280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.251708 (E_RNA) where: Base-Base interactions energy: -377.501 where: short stacking energy: -148.277 Base-Backbone interact. energy: -0.003 local terms energy: -157.747129 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -525.690700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.690700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.783294 (E_RNA) where: Base-Base interactions energy: -368.141 where: short stacking energy: -150.983 Base-Backbone interact. energy: -0.001 local terms energy: -159.608616 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -464.859428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.859428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.893585 (E_RNA) where: Base-Base interactions energy: -333.057 where: short stacking energy: -127.447 Base-Backbone interact. energy: -1.796 local terms energy: -132.594067 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -508.142452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.142452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.365261 (E_RNA) where: Base-Base interactions energy: -362.251 where: short stacking energy: -140.977 Base-Backbone interact. energy: -0.002 local terms energy: -146.112222 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -45.987 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: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -458.927094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.927094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.177660 (E_RNA) where: Base-Base interactions energy: -336.894 where: short stacking energy: -120.028 Base-Backbone interact. energy: -0.376 local terms energy: -121.907424 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -407.370104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.370104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.657158 (E_RNA) where: Base-Base interactions energy: -305.485 where: short stacking energy: -116.678 Base-Backbone interact. energy: -0.134 local terms energy: -108.203019 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -32.691 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -411.961192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.961192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.234311 (E_RNA) where: Base-Base interactions energy: -313.458 where: short stacking energy: -113.954 Base-Backbone interact. energy: -0.762 local terms energy: -103.015028 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -553.000224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.000224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.296671 (E_RNA) where: Base-Base interactions energy: -385.379 where: short stacking energy: -150.436 Base-Backbone interact. energy: -0.583 local terms energy: -167.509545 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -551.886546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.886546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.338047 (E_RNA) where: Base-Base interactions energy: -393.802 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.006 local terms energy: -158.530378 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -541.963759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.963759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.207115 (E_RNA) where: Base-Base interactions energy: -383.679 where: short stacking energy: -150.339 Base-Backbone interact. energy: -0.000 local terms energy: -158.527675 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -526.743441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.743441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.951653 (E_RNA) where: Base-Base interactions energy: -375.137 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.120 local terms energy: -151.695098 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -529.539761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.539761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.778190 (E_RNA) where: Base-Base interactions energy: -381.483 where: short stacking energy: -152.280 Base-Backbone interact. energy: -0.001 local terms energy: -148.294726 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -530.525529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.525529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.800132 (E_RNA) where: Base-Base interactions energy: -380.193 where: short stacking energy: -147.202 Base-Backbone interact. energy: -0.046 local terms energy: -150.561834 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -438.527140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.527140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.430225 (E_RNA) where: Base-Base interactions energy: -319.182 where: short stacking energy: -113.236 Base-Backbone interact. energy: -0.301 local terms energy: -119.946629 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -460.880706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.880706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.932715 (E_RNA) where: Base-Base interactions energy: -344.945 where: short stacking energy: -124.764 Base-Backbone interact. energy: -0.129 local terms energy: -116.858375 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -453.818249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.818249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.847317 (E_RNA) where: Base-Base interactions energy: -338.517 where: short stacking energy: -123.812 Base-Backbone interact. energy: 1.070 local terms energy: -117.400061 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -412.999372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.999372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.696323 (E_RNA) where: Base-Base interactions energy: -302.769 where: short stacking energy: -106.468 Base-Backbone interact. energy: 1.056 local terms energy: -114.983474 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -560.957312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.957312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.011659 (E_RNA) where: Base-Base interactions energy: -401.152 where: short stacking energy: -154.997 Base-Backbone interact. energy: -0.023 local terms energy: -160.830112 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -543.044164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.044164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.500806 (E_RNA) where: Base-Base interactions energy: -388.231 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.007 local terms energy: -155.306871 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -530.962283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.962283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.197807 (E_RNA) where: Base-Base interactions energy: -384.419 where: short stacking energy: -151.602 Base-Backbone interact. energy: -0.037 local terms energy: -153.436290 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.694 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -527.146583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.146583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.342728 (E_RNA) where: Base-Base interactions energy: -372.275 where: short stacking energy: -142.760 Base-Backbone interact. energy: -0.004 local terms energy: -155.064080 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -525.443615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.443615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.575131 (E_RNA) where: Base-Base interactions energy: -375.714 where: short stacking energy: -155.734 Base-Backbone interact. energy: -0.001 local terms energy: -149.860099 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -50.493 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: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -507.719067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.719067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.285074 (E_RNA) where: Base-Base interactions energy: -369.523 where: short stacking energy: -142.196 Base-Backbone interact. energy: -0.162 local terms energy: -138.599828 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -460.542137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.542137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.447804 (E_RNA) where: Base-Base interactions energy: -334.784 where: short stacking energy: -115.718 Base-Backbone interact. energy: -0.339 local terms energy: -130.529873 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -422.801495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.801495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.283495 (E_RNA) where: Base-Base interactions energy: -306.699 where: short stacking energy: -107.411 Base-Backbone interact. energy: -0.350 local terms energy: -121.714399 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -438.921936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.921936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.621568 (E_RNA) where: Base-Base interactions energy: -319.008 where: short stacking energy: -111.301 Base-Backbone interact. energy: 1.944 local terms energy: -124.557735 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -450.276158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.276158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.166110 (E_RNA) where: Base-Base interactions energy: -323.324 where: short stacking energy: -112.126 Base-Backbone interact. energy: -0.873 local terms energy: -126.969031 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -32.658 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: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -549.404352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.404352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.403375 (E_RNA) where: Base-Base interactions energy: -384.565 where: short stacking energy: -155.026 Base-Backbone interact. energy: -0.124 local terms energy: -165.713969 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -47.729 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: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -532.088549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.088549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.459324 (E_RNA) where: Base-Base interactions energy: -382.872 where: short stacking energy: -149.664 Base-Backbone interact. energy: -0.052 local terms energy: -149.535075 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -45.823 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: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -535.542971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.542971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.943154 (E_RNA) where: Base-Base interactions energy: -385.745 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.062 local terms energy: -150.168094 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -534.144242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.144242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.436902 (E_RNA) where: Base-Base interactions energy: -375.345 where: short stacking energy: -143.484 Base-Backbone interact. energy: -0.245 local terms energy: -158.846823 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -527.955542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.955542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.318558 (E_RNA) where: Base-Base interactions energy: -383.068 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.045 local terms energy: -145.205722 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -48.535 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: 77 Temperature: 1.150000 Total energy: -523.739293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.739293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.899409 (E_RNA) where: Base-Base interactions energy: -377.653 where: short stacking energy: -144.332 Base-Backbone interact. energy: -0.002 local terms energy: -146.244852 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -45.399 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: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -474.545627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.545627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.665451 (E_RNA) where: Base-Base interactions energy: -343.602 where: short stacking energy: -134.973 Base-Backbone interact. energy: 0.472 local terms energy: -133.590253 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -416.095178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.095178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.491511 (E_RNA) where: Base-Base interactions energy: -300.211 where: short stacking energy: -105.066 Base-Backbone interact. energy: 2.211 local terms energy: -120.490795 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -420.753273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.753273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.582589 (E_RNA) where: Base-Base interactions energy: -324.915 where: short stacking energy: -113.145 Base-Backbone interact. energy: -0.638 local terms energy: -101.029628 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 5.829 (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: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -423.931617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.931617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.486973 (E_RNA) where: Base-Base interactions energy: -299.134 where: short stacking energy: -111.173 Base-Backbone interact. energy: 1.054 local terms energy: -129.407423 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -558.244619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.244619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.568796 (E_RNA) where: Base-Base interactions energy: -394.235 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.152 local terms energy: -164.181486 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -541.001736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.001736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.110040 (E_RNA) where: Base-Base interactions energy: -386.137 where: short stacking energy: -137.138 Base-Backbone interact. energy: -0.079 local terms energy: -154.893260 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -44.540 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: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -546.236883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.236883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.670588 (E_RNA) where: Base-Base interactions energy: -385.861 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.322 local terms energy: -160.612288 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -540.084894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.084894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.513938 (E_RNA) where: Base-Base interactions energy: -390.872 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.124 local terms energy: -149.517804 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -523.709777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.709777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.118593 (E_RNA) where: Base-Base interactions energy: -373.217 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.003 local terms energy: -150.898490 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -527.793720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.793720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.210126 (E_RNA) where: Base-Base interactions energy: -379.024 where: short stacking energy: -147.364 Base-Backbone interact. energy: -0.002 local terms energy: -149.184404 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -44.638 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: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -440.426313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.426313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.059588 (E_RNA) where: Base-Base interactions energy: -319.045 where: short stacking energy: -116.790 Base-Backbone interact. energy: 0.826 local terms energy: -124.840321 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -482.594694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.594694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.986158 (E_RNA) where: Base-Base interactions energy: -358.595 where: short stacking energy: -133.191 Base-Backbone interact. energy: -0.770 local terms energy: -125.218209 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -427.434763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.434763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.305873 (E_RNA) where: Base-Base interactions energy: -312.633 where: short stacking energy: -107.786 Base-Backbone interact. energy: -0.208 local terms energy: -121.849104 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 6.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -424.419196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.419196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.773749 (E_RNA) where: Base-Base interactions energy: -317.446 where: short stacking energy: -115.547 Base-Backbone interact. energy: 1.479 local terms energy: -109.806701 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -558.812128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.812128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.979573 (E_RNA) where: Base-Base interactions energy: -396.585 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.001 local terms energy: -162.747251 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -545.466249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.466249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.931640 (E_RNA) where: Base-Base interactions energy: -377.428 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.001 local terms energy: -168.502906 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -46.592 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: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -532.011864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.011864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.205637 (E_RNA) where: Base-Base interactions energy: -375.695 where: short stacking energy: -147.489 Base-Backbone interact. energy: 0.392 local terms energy: -156.902536 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -533.971858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.971858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.165763 (E_RNA) where: Base-Base interactions energy: -383.433 where: short stacking energy: -144.937 Base-Backbone interact. energy: -0.006 local terms energy: -150.726729 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -46.948 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: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -532.991087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.991087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.160003 (E_RNA) where: Base-Base interactions energy: -373.268 where: short stacking energy: -151.505 Base-Backbone interact. energy: -0.513 local terms energy: -159.378676 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -526.206335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.206335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.374192 (E_RNA) where: Base-Base interactions energy: -369.308 where: short stacking energy: -140.579 Base-Backbone interact. energy: -0.014 local terms energy: -157.052850 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -452.340198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.340198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.228427 (E_RNA) where: Base-Base interactions energy: -333.264 where: short stacking energy: -125.782 Base-Backbone interact. energy: -0.165 local terms energy: -119.798455 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -498.335923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.335923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.743355 (E_RNA) where: Base-Base interactions energy: -358.144 where: short stacking energy: -137.740 Base-Backbone interact. energy: 2.052 local terms energy: -143.651075 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -42.843 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: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -437.918444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.918444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.183240 (E_RNA) where: Base-Base interactions energy: -310.418 where: short stacking energy: -110.286 Base-Backbone interact. energy: -0.131 local terms energy: -133.633732 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -416.698784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.698784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.623710 (E_RNA) where: Base-Base interactions energy: -304.818 where: short stacking energy: -111.604 Base-Backbone interact. energy: 3.145 local terms energy: -116.951314 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 1.925 (S_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: 80 Temperature: 0.900000 Total energy: -560.578561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.578561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.064422 (E_RNA) where: Base-Base interactions energy: -389.705 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.001 local terms energy: -172.069462 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -550.689451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.689451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.951901 (E_RNA) where: Base-Base interactions energy: -387.535 where: short stacking energy: -149.775 Base-Backbone interact. energy: -0.000 local terms energy: -163.416415 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -46.709 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -537.292641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.292641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.455384 (E_RNA) where: Base-Base interactions energy: -374.329 where: short stacking energy: -146.270 Base-Backbone interact. energy: 0.118 local terms energy: -163.243474 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -49.207 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: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -522.723709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.723709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.144735 (E_RNA) where: Base-Base interactions energy: -373.857 where: short stacking energy: -147.833 Base-Backbone interact. energy: -0.002 local terms energy: -149.286382 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -520.728038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.728038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.837375 (E_RNA) where: Base-Base interactions energy: -367.785 where: short stacking energy: -142.725 Base-Backbone interact. energy: -0.041 local terms energy: -153.321265 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -510.026752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.026752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.585130 (E_RNA) where: Base-Base interactions energy: -371.635 where: short stacking energy: -144.441 Base-Backbone interact. energy: 0.072 local terms energy: -139.022196 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -44.697 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: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -498.683789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.683789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.325162 (E_RNA) where: Base-Base interactions energy: -365.267 where: short stacking energy: -134.918 Base-Backbone interact. energy: -0.898 local terms energy: -134.160238 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -449.817553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.817553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.636422 (E_RNA) where: Base-Base interactions energy: -329.978 where: short stacking energy: -121.611 Base-Backbone interact. energy: -0.937 local terms energy: -121.721491 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -31.547 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -430.655840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.655840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.092503 (E_RNA) where: Base-Base interactions energy: -309.323 where: short stacking energy: -116.490 Base-Backbone interact. energy: -0.064 local terms energy: -127.705132 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -372.095600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.095600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.127076 (E_RNA) where: Base-Base interactions energy: -273.168 where: short stacking energy: -87.395 Base-Backbone interact. energy: -1.303 local terms energy: -103.656192 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 6.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -557.912342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.912342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.187945 (E_RNA) where: Base-Base interactions energy: -394.677 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.007 local terms energy: -163.504697 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -50.903 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -550.392257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.392257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.715713 (E_RNA) where: Base-Base interactions energy: -390.577 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.273 local terms energy: -159.866676 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -540.012749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.012749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.407997 (E_RNA) where: Base-Base interactions energy: -383.568 where: short stacking energy: -147.974 Base-Backbone interact. energy: -0.001 local terms energy: -156.838808 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -520.612616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.612616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.725299 (E_RNA) where: Base-Base interactions energy: -366.069 where: short stacking energy: -136.370 Base-Backbone interact. energy: -0.397 local terms energy: -154.998186 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -510.487506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.487506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.709339 (E_RNA) where: Base-Base interactions energy: -370.427 where: short stacking energy: -140.079 Base-Backbone interact. energy: -0.218 local terms energy: -140.064752 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -45.091 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: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -503.998556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.998556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.558781 (E_RNA) where: Base-Base interactions energy: -369.360 where: short stacking energy: -137.193 Base-Backbone interact. energy: -0.294 local terms energy: -138.570302 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -507.726991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.726991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.005167 (E_RNA) where: Base-Base interactions energy: -368.092 where: short stacking energy: -138.199 Base-Backbone interact. energy: -0.003 local terms energy: -140.013239 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.278 (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: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -444.701194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.701194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.986106 (E_RNA) where: Base-Base interactions energy: -313.937 where: short stacking energy: -114.173 Base-Backbone interact. energy: -0.041 local terms energy: -132.007757 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -427.328323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.328323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.677384 (E_RNA) where: Base-Base interactions energy: -308.685 where: short stacking energy: -112.667 Base-Backbone interact. energy: 5.030 local terms energy: -125.022232 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -397.466604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.466604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.153977 (E_RNA) where: Base-Base interactions energy: -279.214 where: short stacking energy: -92.467 Base-Backbone interact. energy: -0.389 local terms energy: -122.550557 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -560.061714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.061714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.465278 (E_RNA) where: Base-Base interactions energy: -391.710 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.010 local terms energy: -168.745494 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -52.432 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: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -555.491167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.491167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.787900 (E_RNA) where: Base-Base interactions energy: -395.360 where: short stacking energy: -155.553 Base-Backbone interact. energy: -0.206 local terms energy: -160.221957 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -545.462945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.462945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.772717 (E_RNA) where: Base-Base interactions energy: -392.443 where: short stacking energy: -148.969 Base-Backbone interact. energy: -0.001 local terms energy: -153.328587 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -532.610604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.610604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.763553 (E_RNA) where: Base-Base interactions energy: -377.547 where: short stacking energy: -144.463 Base-Backbone interact. energy: -0.006 local terms energy: -155.210750 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -46.830 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: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -504.002960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.002960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.983126 (E_RNA) where: Base-Base interactions energy: -363.651 where: short stacking energy: -138.094 Base-Backbone interact. energy: 0.847 local terms energy: -142.178833 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -43.259 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: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -513.040533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.040533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.444191 (E_RNA) where: Base-Base interactions energy: -369.931 where: short stacking energy: -142.393 Base-Backbone interact. energy: -0.098 local terms energy: -143.414346 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -508.269357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.269357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.872459 (E_RNA) where: Base-Base interactions energy: -369.873 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.001 local terms energy: -138.998550 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -443.085409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.085409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.855342 (E_RNA) where: Base-Base interactions energy: -316.400 where: short stacking energy: -116.252 Base-Backbone interact. energy: -0.249 local terms energy: -130.205950 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 3.770 (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: 82 Temperature: 1.300000 Total energy: -415.326687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.326687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.607957 (E_RNA) where: Base-Base interactions energy: -307.010 where: short stacking energy: -108.719 Base-Backbone interact. energy: 0.217 local terms energy: -113.815149 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -388.676058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.676058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.857468 (E_RNA) where: Base-Base interactions energy: -270.204 where: short stacking energy: -102.127 Base-Backbone interact. energy: 1.568 local terms energy: -126.221633 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -558.642403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.642403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.711968 (E_RNA) where: Base-Base interactions energy: -393.482 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.001 local terms energy: -166.791389 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -549.116962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.116962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.239733 (E_RNA) where: Base-Base interactions energy: -382.576 where: short stacking energy: -143.974 Base-Backbone interact. energy: -0.007 local terms energy: -166.657426 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -46.737 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: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -538.431892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.431892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.731714 (E_RNA) where: Base-Base interactions energy: -384.909 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.004 local terms energy: -153.818534 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -529.734244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.734244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.403004 (E_RNA) where: Base-Base interactions energy: -368.408 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.011 local terms energy: -161.983190 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -534.056062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.056062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.394132 (E_RNA) where: Base-Base interactions energy: -383.424 where: short stacking energy: -147.552 Base-Backbone interact. energy: -0.029 local terms energy: -150.940707 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -46.397 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: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -512.506113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.506113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.910451 (E_RNA) where: Base-Base interactions energy: -363.662 where: short stacking energy: -138.286 Base-Backbone interact. energy: -0.166 local terms energy: -149.081803 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -505.584092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.584092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.101297 (E_RNA) where: Base-Base interactions energy: -370.172 where: short stacking energy: -143.336 Base-Backbone interact. energy: -0.010 local terms energy: -135.919466 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -434.912300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.912300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.555880 (E_RNA) where: Base-Base interactions energy: -322.153 where: short stacking energy: -121.027 Base-Backbone interact. energy: 2.542 local terms energy: -117.945441 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -461.153600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.153600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.526673 (E_RNA) where: Base-Base interactions energy: -341.117 where: short stacking energy: -123.344 Base-Backbone interact. energy: -0.204 local terms energy: -121.205519 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -394.965908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.965908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.967860 (E_RNA) where: Base-Base interactions energy: -282.491 where: short stacking energy: -110.418 Base-Backbone interact. energy: 4.969 local terms energy: -124.446076 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 7.002 (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: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -564.991918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.991918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.143282 (E_RNA) where: Base-Base interactions energy: -396.440 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.004 local terms energy: -168.699878 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -51.926 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: 84 Temperature: 0.950000 Total energy: -558.601591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.601591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.675458 (E_RNA) where: Base-Base interactions energy: -399.124 where: short stacking energy: -155.603 Base-Backbone interact. energy: -0.001 local terms energy: -160.334008 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -535.343594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.343594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.601987 (E_RNA) where: Base-Base interactions energy: -387.940 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.022 local terms energy: -148.699301 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -534.683255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.683255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.868628 (E_RNA) where: Base-Base interactions energy: -374.254 where: short stacking energy: -145.664 Base-Backbone interact. energy: -0.001 local terms energy: -160.612982 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -47.558 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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -514.655001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.655001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.099224 (E_RNA) where: Base-Base interactions energy: -368.764 where: short stacking energy: -141.742 Base-Backbone interact. energy: -0.185 local terms energy: -146.150532 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -43.745 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: 84 Temperature: 1.150000 Total energy: -514.293221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.293221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.613007 (E_RNA) where: Base-Base interactions energy: -366.783 where: short stacking energy: -141.196 Base-Backbone interact. energy: -0.007 local terms energy: -147.822615 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -491.107230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.107230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.552948 (E_RNA) where: Base-Base interactions energy: -344.271 where: short stacking energy: -129.390 Base-Backbone interact. energy: -0.016 local terms energy: -147.265826 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -435.074593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.074593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.867516 (E_RNA) where: Base-Base interactions energy: -316.399 where: short stacking energy: -114.320 Base-Backbone interact. energy: -0.504 local terms energy: -118.963919 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -32.863 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: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -470.905956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.905956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.990096 (E_RNA) where: Base-Base interactions energy: -344.595 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.101 local terms energy: -128.293766 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -399.636934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.636934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.566310 (E_RNA) where: Base-Base interactions energy: -282.392 where: short stacking energy: -108.969 Base-Backbone interact. energy: -0.125 local terms energy: -125.048972 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -550.681284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.681284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.874595 (E_RNA) where: Base-Base interactions energy: -385.752 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.178 local terms energy: -164.943965 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -551.894665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.894665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.220574 (E_RNA) where: Base-Base interactions energy: -397.886 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.001 local terms energy: -154.333854 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -45.529 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: 85 Temperature: 1.000000 Total energy: -537.481048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.481048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.682895 (E_RNA) where: Base-Base interactions energy: -380.881 where: short stacking energy: -150.590 Base-Backbone interact. energy: -0.045 local terms energy: -157.922974 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -515.959612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.959612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.453892 (E_RNA) where: Base-Base interactions energy: -376.977 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.045 local terms energy: -139.432101 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -520.582333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.582333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.837406 (E_RNA) where: Base-Base interactions energy: -367.133 where: short stacking energy: -143.297 Base-Backbone interact. energy: -0.120 local terms energy: -153.584248 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -518.657472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.657472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.775497 (E_RNA) where: Base-Base interactions energy: -370.843 where: short stacking energy: -141.633 Base-Backbone interact. energy: -0.098 local terms energy: -147.834434 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -508.068448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.068448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.594007 (E_RNA) where: Base-Base interactions energy: -374.845 where: short stacking energy: -149.981 Base-Backbone interact. energy: -0.009 local terms energy: -133.740018 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -45.789 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: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -489.565787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.565787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.077326 (E_RNA) where: Base-Base interactions energy: -350.658 where: short stacking energy: -132.817 Base-Backbone interact. energy: -0.054 local terms energy: -139.388446 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -441.898956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.898956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.444790 (E_RNA) where: Base-Base interactions energy: -314.238 where: short stacking energy: -111.070 Base-Backbone interact. energy: 0.503 local terms energy: -131.870727 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -410.828234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.828234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.201254 (E_RNA) where: Base-Base interactions energy: -295.447 where: short stacking energy: -103.415 Base-Backbone interact. energy: -1.199 local terms energy: -123.555528 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 9.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -557.316333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.316333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.520203 (E_RNA) where: Base-Base interactions energy: -395.390 where: short stacking energy: -159.175 Base-Backbone interact. energy: -0.029 local terms energy: -162.102015 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -50.435 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: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -553.131118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.131118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.233334 (E_RNA) where: Base-Base interactions energy: -390.799 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.012 local terms energy: -163.811060 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -536.777774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.777774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.203146 (E_RNA) where: Base-Base interactions energy: -381.932 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.002 local terms energy: -155.269086 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -532.407505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.407505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.496773 (E_RNA) where: Base-Base interactions energy: -385.077 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.211 local terms energy: -147.208849 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -528.876407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.876407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.103788 (E_RNA) where: Base-Base interactions energy: -371.243 where: short stacking energy: -141.124 Base-Backbone interact. energy: -0.024 local terms energy: -157.836519 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -523.026655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.026655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.326501 (E_RNA) where: Base-Base interactions energy: -374.351 where: short stacking energy: -147.835 Base-Backbone interact. energy: -0.004 local terms energy: -148.971151 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -43.985 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: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -508.297409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.297409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.916830 (E_RNA) where: Base-Base interactions energy: -358.826 where: short stacking energy: -141.346 Base-Backbone interact. energy: -0.559 local terms energy: -149.531423 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -500.257050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.257050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.668348 (E_RNA) where: Base-Base interactions energy: -361.571 where: short stacking energy: -142.605 Base-Backbone interact. energy: -0.003 local terms energy: -139.093825 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -412.121920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.121920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.607687 (E_RNA) where: Base-Base interactions energy: -302.282 where: short stacking energy: -102.927 Base-Backbone interact. energy: -0.271 local terms energy: -112.055469 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -439.625264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.625264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.365575 (E_RNA) where: Base-Base interactions energy: -324.535 where: short stacking energy: -107.709 Base-Backbone interact. energy: 1.484 local terms energy: -117.313946 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -560.536634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.536634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.675117 (E_RNA) where: Base-Base interactions energy: -398.089 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.578 local terms energy: -162.007836 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -48.513 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: 87 Temperature: 0.950000 Total energy: -542.006866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.006866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.239284 (E_RNA) where: Base-Base interactions energy: -390.945 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.159 local terms energy: -151.135543 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -549.068130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.068130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.143548 (E_RNA) where: Base-Base interactions energy: -389.951 where: short stacking energy: -153.000 Base-Backbone interact. energy: -0.004 local terms energy: -159.188382 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -542.936939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.936939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.180569 (E_RNA) where: Base-Base interactions energy: -390.417 where: short stacking energy: -157.163 Base-Backbone interact. energy: -0.004 local terms energy: -152.865772 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -531.369206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.369206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.705497 (E_RNA) where: Base-Base interactions energy: -379.057 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.003 local terms energy: -153.074208 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -506.749806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.749806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.337419 (E_RNA) where: Base-Base interactions energy: -370.833 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.016 local terms energy: -136.487590 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -47.212 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: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -494.556556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.556556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.348234 (E_RNA) where: Base-Base interactions energy: -361.870 where: short stacking energy: -137.991 Base-Backbone interact. energy: -0.200 local terms energy: -134.096401 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -502.277949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.277949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.547681 (E_RNA) where: Base-Base interactions energy: -365.153 where: short stacking energy: -139.343 Base-Backbone interact. energy: -0.002 local terms energy: -137.393225 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -45.337 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: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -388.356501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.356501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.052396 (E_RNA) where: Base-Base interactions energy: -269.552 where: short stacking energy: -95.833 Base-Backbone interact. energy: -0.344 local terms energy: -122.156620 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -31.362 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -431.507691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.507691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.571093 (E_RNA) where: Base-Base interactions energy: -312.433 where: short stacking energy: -120.634 Base-Backbone interact. energy: 3.632 local terms energy: -123.806716 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -555.022890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.022890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.054178 (E_RNA) where: Base-Base interactions energy: -391.309 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.000 local terms energy: -163.822773 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -543.918892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.918892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.991504 (E_RNA) where: Base-Base interactions energy: -385.323 where: short stacking energy: -147.980 Base-Backbone interact. energy: -0.173 local terms energy: -158.496433 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -45.555 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: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -537.752297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.752297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.395912 (E_RNA) where: Base-Base interactions energy: -387.605 where: short stacking energy: -158.076 Base-Backbone interact. energy: -0.043 local terms energy: -150.747892 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -523.887760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.887760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.076698 (E_RNA) where: Base-Base interactions energy: -360.680 where: short stacking energy: -140.006 Base-Backbone interact. energy: -0.002 local terms energy: -163.451191 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -522.574152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.574152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.848975 (E_RNA) where: Base-Base interactions energy: -371.883 where: short stacking energy: -142.620 Base-Backbone interact. energy: -0.282 local terms energy: -151.023206 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -513.588716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.588716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.961010 (E_RNA) where: Base-Base interactions energy: -360.708 where: short stacking energy: -144.149 Base-Backbone interact. energy: -0.009 local terms energy: -153.243064 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -513.322677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.322677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.509873 (E_RNA) where: Base-Base interactions energy: -371.538 where: short stacking energy: -146.906 Base-Backbone interact. energy: -0.007 local terms energy: -141.964576 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -482.836941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.836941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.380428 (E_RNA) where: Base-Base interactions energy: -353.484 where: short stacking energy: -131.772 Base-Backbone interact. energy: -0.035 local terms energy: -130.194727 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -407.387850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.387850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.059174 (E_RNA) where: Base-Base interactions energy: -298.974 where: short stacking energy: -108.296 Base-Backbone interact. energy: -0.518 local terms energy: -113.566806 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. 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: -399.096863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.096863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.800205 (E_RNA) where: Base-Base interactions energy: -284.601 where: short stacking energy: -95.576 Base-Backbone interact. energy: -0.206 local terms energy: -116.993324 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -554.235914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.235914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.270472 (E_RNA) where: Base-Base interactions energy: -401.820 where: short stacking energy: -156.296 Base-Backbone interact. energy: -0.002 local terms energy: -152.448083 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -553.133364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.133364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.572134 (E_RNA) where: Base-Base interactions energy: -390.052 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.022 local terms energy: -163.498205 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -47.455 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: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -525.946941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.946941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.020409 (E_RNA) where: Base-Base interactions energy: -378.627 where: short stacking energy: -140.654 Base-Backbone interact. energy: -0.001 local terms energy: -151.119286 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.726 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -530.209255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.209255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.881357 (E_RNA) where: Base-Base interactions energy: -383.150 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.003 local terms energy: -147.885550 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -526.361572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.361572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.514872 (E_RNA) where: Base-Base interactions energy: -390.182 where: short stacking energy: -154.088 Base-Backbone interact. energy: -0.157 local terms energy: -137.517277 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -509.089122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.089122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.328440 (E_RNA) where: Base-Base interactions energy: -371.498 where: short stacking energy: -146.306 Base-Backbone interact. energy: -0.026 local terms energy: -137.804793 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -43.562 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: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -498.049221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.049221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.410508 (E_RNA) where: Base-Base interactions energy: -358.094 where: short stacking energy: -134.832 Base-Backbone interact. energy: -0.002 local terms energy: -140.314606 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -496.553838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.553838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.227175 (E_RNA) where: Base-Base interactions energy: -352.927 where: short stacking energy: -136.065 Base-Backbone interact. energy: -0.445 local terms energy: -143.854647 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -42.336 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: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -416.852929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.852929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.560357 (E_RNA) where: Base-Base interactions energy: -319.949 where: short stacking energy: -112.078 Base-Backbone interact. energy: -0.060 local terms energy: -100.551593 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -435.376619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.376619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.313900 (E_RNA) where: Base-Base interactions energy: -313.716 where: short stacking energy: -114.665 Base-Backbone interact. energy: -0.437 local terms energy: -123.160855 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -556.719669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.719669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.920075 (E_RNA) where: Base-Base interactions energy: -393.175 where: short stacking energy: -153.149 Base-Backbone interact. energy: -0.029 local terms energy: -163.715915 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -549.005115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.005115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.110327 (E_RNA) where: Base-Base interactions energy: -386.923 where: short stacking energy: -153.311 Base-Backbone interact. energy: -0.006 local terms energy: -162.180484 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -539.694137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.694137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.077274 (E_RNA) where: Base-Base interactions energy: -386.677 where: short stacking energy: -146.023 Base-Backbone interact. energy: -0.298 local terms energy: -153.733033 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -515.194324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.194324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.893988 (E_RNA) where: Base-Base interactions energy: -369.406 where: short stacking energy: -138.980 Base-Backbone interact. energy: 0.380 local terms energy: -146.867371 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -43.268 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: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -524.463025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.463025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.811480 (E_RNA) where: Base-Base interactions energy: -381.886 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.006 local terms energy: -143.054245 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -496.865618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.865618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.465826 (E_RNA) where: Base-Base interactions energy: -360.667 where: short stacking energy: -140.096 Base-Backbone interact. energy: -0.578 local terms energy: -136.220368 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -510.525949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.525949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.314189 (E_RNA) where: Base-Base interactions energy: -372.075 where: short stacking energy: -146.844 Base-Backbone interact. energy: -0.015 local terms energy: -139.224462 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -485.268266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.268266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.549331 (E_RNA) where: Base-Base interactions energy: -348.162 where: short stacking energy: -135.260 Base-Backbone interact. energy: 2.479 local terms energy: -139.865709 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -44.515 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: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -479.116701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.116701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.308487 (E_RNA) where: Base-Base interactions energy: -341.444 where: short stacking energy: -131.521 Base-Backbone interact. energy: -0.301 local terms energy: -137.563838 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -422.061991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.061991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.743305 (E_RNA) where: Base-Base interactions energy: -301.937 where: short stacking energy: -113.204 Base-Backbone interact. energy: 1.978 local terms energy: -126.784455 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 4.681 (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: 91 Temperature: 0.900000 Total energy: -560.500395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.500395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.697049 (E_RNA) where: Base-Base interactions energy: -402.133 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.258 local terms energy: -158.633343 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -546.029439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.029439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.202789 (E_RNA) where: Base-Base interactions energy: -379.117 where: short stacking energy: -142.755 Base-Backbone interact. energy: -0.029 local terms energy: -167.056361 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -548.411364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.411364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.777248 (E_RNA) where: Base-Base interactions energy: -388.142 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.007 local terms energy: -160.628285 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -528.836621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.836621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.988066 (E_RNA) where: Base-Base interactions energy: -385.586 where: short stacking energy: -154.524 Base-Backbone interact. energy: 0.108 local terms energy: -144.445994 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.151 (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: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -515.411936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.411936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.146054 (E_RNA) where: Base-Base interactions energy: -364.345 where: short stacking energy: -135.165 Base-Backbone interact. energy: -0.011 local terms energy: -151.789675 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -43.854 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: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -485.898523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.898523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.123350 (E_RNA) where: Base-Base interactions energy: -350.044 where: short stacking energy: -131.470 Base-Backbone interact. energy: -0.111 local terms energy: -137.210006 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -501.387002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.387002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.630919 (E_RNA) where: Base-Base interactions energy: -363.490 where: short stacking energy: -141.680 Base-Backbone interact. energy: -0.005 local terms energy: -138.135178 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -42.461 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: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -474.327696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.327696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.298657 (E_RNA) where: Base-Base interactions energy: -347.220 where: short stacking energy: -138.085 Base-Backbone interact. energy: -0.414 local terms energy: -127.664910 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -482.185872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.185872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.070218 (E_RNA) where: Base-Base interactions energy: -346.452 where: short stacking energy: -132.363 Base-Backbone interact. energy: -0.300 local terms energy: -136.677898 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -434.516629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.516629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.484800 (E_RNA) where: Base-Base interactions energy: -316.896 where: short stacking energy: -122.753 Base-Backbone interact. energy: 0.171 local terms energy: -122.759522 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -559.139035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.139035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.265993 (E_RNA) where: Base-Base interactions energy: -394.354 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.289 local terms energy: -164.622628 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -50.316 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: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -547.337913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.337913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.727905 (E_RNA) where: Base-Base interactions energy: -396.308 where: short stacking energy: -160.586 Base-Backbone interact. energy: 2.327 local terms energy: -155.235231 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -542.266616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.266616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.538398 (E_RNA) where: Base-Base interactions energy: -385.474 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.388 local terms energy: -156.676523 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -526.873018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.873018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.104608 (E_RNA) where: Base-Base interactions energy: -374.947 where: short stacking energy: -141.905 Base-Backbone interact. energy: 0.068 local terms energy: -153.239446 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -516.947242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.947242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.223295 (E_RNA) where: Base-Base interactions energy: -381.834 where: short stacking energy: -144.258 Base-Backbone interact. energy: -0.002 local terms energy: -135.387943 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -493.723863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.723863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.376808 (E_RNA) where: Base-Base interactions energy: -358.753 where: short stacking energy: -137.636 Base-Backbone interact. energy: -0.000 local terms energy: -135.887887 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -496.872445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.872445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.190339 (E_RNA) where: Base-Base interactions energy: -346.191 where: short stacking energy: -131.883 Base-Backbone interact. energy: -0.158 local terms energy: -150.840728 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -494.649243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.649243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.193979 (E_RNA) where: Base-Base interactions energy: -369.592 where: short stacking energy: -140.576 Base-Backbone interact. energy: -0.260 local terms energy: -125.341520 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -443.125768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.125768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.808036 (E_RNA) where: Base-Base interactions energy: -314.891 where: short stacking energy: -115.805 Base-Backbone interact. energy: -1.219 local terms energy: -129.931225 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -473.869766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.869766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.750545 (E_RNA) where: Base-Base interactions energy: -358.366 where: short stacking energy: -137.934 Base-Backbone interact. energy: -0.047 local terms energy: -116.337309 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -555.841638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.841638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.276531 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -157.085 Base-Backbone interact. energy: -0.041 local terms energy: -157.193007 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -552.284456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.284456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.712535 (E_RNA) where: Base-Base interactions energy: -386.106 where: short stacking energy: -151.547 Base-Backbone interact. energy: -0.216 local terms energy: -166.390019 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -538.988493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.988493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.507822 (E_RNA) where: Base-Base interactions energy: -381.947 where: short stacking energy: -149.699 Base-Backbone interact. energy: -0.006 local terms energy: -158.964154 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -528.489907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.489907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.867998 (E_RNA) where: Base-Base interactions energy: -372.049 where: short stacking energy: -142.648 Base-Backbone interact. energy: -0.260 local terms energy: -156.559303 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -529.903875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.903875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.321789 (E_RNA) where: Base-Base interactions energy: -381.673 where: short stacking energy: -151.090 Base-Backbone interact. energy: -0.005 local terms energy: -148.939403 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.418 (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: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -498.605024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.605024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.825054 (E_RNA) where: Base-Base interactions energy: -361.343 where: short stacking energy: -140.786 Base-Backbone interact. energy: -0.401 local terms energy: -137.081150 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -40.136 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: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -501.565287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.565287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.258561 (E_RNA) where: Base-Base interactions energy: -353.205 where: short stacking energy: -138.087 Base-Backbone interact. energy: -0.108 local terms energy: -148.945681 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -47.797 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: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -437.740394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.740394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.564141 (E_RNA) where: Base-Base interactions energy: -308.630 where: short stacking energy: -117.856 Base-Backbone interact. energy: 2.091 local terms energy: -138.392761 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 6.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -495.610464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.610464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.757312 (E_RNA) where: Base-Base interactions energy: -357.930 where: short stacking energy: -141.567 Base-Backbone interact. energy: -0.027 local terms energy: -137.800244 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -44.617 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: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -477.064697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.064697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.557166 (E_RNA) where: Base-Base interactions energy: -339.423 where: short stacking energy: -129.577 Base-Backbone interact. energy: -0.000 local terms energy: -138.133896 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -43.588 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: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -557.052164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.052164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.135173 (E_RNA) where: Base-Base interactions energy: -396.659 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.156 local terms energy: -160.319615 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -552.111623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.111623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.568964 (E_RNA) where: Base-Base interactions energy: -391.266 where: short stacking energy: -152.331 Base-Backbone interact. energy: -0.002 local terms energy: -161.963649 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -539.646134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.646134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.943402 (E_RNA) where: Base-Base interactions energy: -386.414 where: short stacking energy: -154.369 Base-Backbone interact. energy: 0.004 local terms energy: -153.533378 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -529.870145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.870145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.828508 (E_RNA) where: Base-Base interactions energy: -373.545 where: short stacking energy: -143.295 Base-Backbone interact. energy: -0.086 local terms energy: -157.197564 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.958 (S_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: 94 Temperature: 1.100000 Total energy: -528.552529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.552529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.805178 (E_RNA) where: Base-Base interactions energy: -377.108 where: short stacking energy: -147.892 Base-Backbone interact. energy: -0.587 local terms energy: -151.109648 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -44.711 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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -497.028822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.028822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.309830 (E_RNA) where: Base-Base interactions energy: -359.711 where: short stacking energy: -140.076 Base-Backbone interact. energy: -0.005 local terms energy: -137.593823 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -46.128 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: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -488.618125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.618125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.081853 (E_RNA) where: Base-Base interactions energy: -362.706 where: short stacking energy: -136.239 Base-Backbone interact. energy: 2.218 local terms energy: -128.594209 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -435.234029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.234029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.297632 (E_RNA) where: Base-Base interactions energy: -315.371 where: short stacking energy: -117.780 Base-Backbone interact. energy: -0.023 local terms energy: -122.903661 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 3.064 (S_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: 94 Temperature: 1.300000 Total energy: -480.742554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.742554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.096312 (E_RNA) where: Base-Base interactions energy: -356.444 where: short stacking energy: -135.278 Base-Backbone interact. energy: -0.007 local terms energy: -124.644658 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -484.209961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.209961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.678140 (E_RNA) where: Base-Base interactions energy: -344.361 where: short stacking energy: -130.050 Base-Backbone interact. energy: -0.007 local terms energy: -140.309838 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -41.591 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: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -554.775483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.775483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.833804 (E_RNA) where: Base-Base interactions energy: -387.063 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.042 local terms energy: -167.728757 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -546.276271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.276271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.519147 (E_RNA) where: Base-Base interactions energy: -397.401 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.006 local terms energy: -150.061803 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -537.482444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.482444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.713745 (E_RNA) where: Base-Base interactions energy: -378.742 where: short stacking energy: -148.503 Base-Backbone interact. energy: -0.244 local terms energy: -158.726958 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -47.707 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: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -537.011223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.011223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.142693 (E_RNA) where: Base-Base interactions energy: -382.579 where: short stacking energy: -148.636 Base-Backbone interact. energy: -0.158 local terms energy: -154.406031 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -515.132993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.132993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.636177 (E_RNA) where: Base-Base interactions energy: -369.263 where: short stacking energy: -141.890 Base-Backbone interact. energy: -0.016 local terms energy: -146.356975 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -523.552732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.552732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.789037 (E_RNA) where: Base-Base interactions energy: -369.052 where: short stacking energy: -138.354 Base-Backbone interact. energy: -0.007 local terms energy: -154.906569 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -499.148123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.148123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.492672 (E_RNA) where: Base-Base interactions energy: -353.269 where: short stacking energy: -133.261 Base-Backbone interact. energy: -0.225 local terms energy: -145.998044 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -485.154648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.154648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.996484 (E_RNA) where: Base-Base interactions energy: -345.560 where: short stacking energy: -130.567 Base-Backbone interact. energy: -0.012 local terms energy: -140.424535 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -432.617447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.617447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.579788 (E_RNA) where: Base-Base interactions energy: -329.383 where: short stacking energy: -117.716 Base-Backbone interact. energy: 3.726 local terms energy: -111.010882 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -465.247474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.247474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.082112 (E_RNA) where: Base-Base interactions energy: -351.353 where: short stacking energy: -135.117 Base-Backbone interact. energy: -0.008 local terms energy: -114.721009 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -41.393 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: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -552.683847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.683847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.768829 (E_RNA) where: Base-Base interactions energy: -397.285 where: short stacking energy: -156.959 Base-Backbone interact. energy: -0.156 local terms energy: -155.974150 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -556.916412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.916412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.202723 (E_RNA) where: Base-Base interactions energy: -390.306 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.002 local terms energy: -166.894659 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -52.126 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: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -544.368124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.368124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.741360 (E_RNA) where: Base-Base interactions energy: -384.065 where: short stacking energy: -149.521 Base-Backbone interact. energy: -0.008 local terms energy: -160.668425 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -532.554356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.554356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.682083 (E_RNA) where: Base-Base interactions energy: -378.966 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.073 local terms energy: -153.789314 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -523.555184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.555184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.693261 (E_RNA) where: Base-Base interactions energy: -379.290 where: short stacking energy: -146.872 Base-Backbone interact. energy: -0.006 local terms energy: -146.122953 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -510.147358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.147358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.467208 (E_RNA) where: Base-Base interactions energy: -368.511 where: short stacking energy: -140.644 Base-Backbone interact. energy: -0.007 local terms energy: -141.949164 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -493.744186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.744186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.903203 (E_RNA) where: Base-Base interactions energy: -365.123 where: short stacking energy: -137.770 Base-Backbone interact. energy: 0.048 local terms energy: -128.828521 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -490.295655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.295655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.101111 (E_RNA) where: Base-Base interactions energy: -363.352 where: short stacking energy: -139.625 Base-Backbone interact. energy: -0.012 local terms energy: -127.737057 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -483.475657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.475657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.917658 (E_RNA) where: Base-Base interactions energy: -350.939 where: short stacking energy: -135.140 Base-Backbone interact. energy: -0.001 local terms energy: -132.977197 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -46.077 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: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -417.451919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.451919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.943759 (E_RNA) where: Base-Base interactions energy: -293.768 where: short stacking energy: -100.567 Base-Backbone interact. energy: -0.333 local terms energy: -128.845654 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -552.220423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.220423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.570181 (E_RNA) where: Base-Base interactions energy: -394.296 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.001 local terms energy: -158.833723 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -546.304261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.304261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.701437 (E_RNA) where: Base-Base interactions energy: -390.283 where: short stacking energy: -153.468 Base-Backbone interact. energy: -0.125 local terms energy: -156.293248 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -545.865264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.865264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.237984 (E_RNA) where: Base-Base interactions energy: -388.599 where: short stacking energy: -149.526 Base-Backbone interact. energy: -0.000 local terms energy: -157.639188 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -538.256736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.256736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.614233 (E_RNA) where: Base-Base interactions energy: -378.848 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.023 local terms energy: -159.742862 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -47.942 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: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -524.866950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.866950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.322887 (E_RNA) where: Base-Base interactions energy: -375.747 where: short stacking energy: -144.691 Base-Backbone interact. energy: -0.587 local terms energy: -149.970316 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -519.179937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.179937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.580198 (E_RNA) where: Base-Base interactions energy: -370.068 where: short stacking energy: -141.571 Base-Backbone interact. energy: -0.003 local terms energy: -149.509182 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -42.018 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: 97 Temperature: 1.200000 Total energy: -500.190540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.190540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.581159 (E_RNA) where: Base-Base interactions energy: -359.977 where: short stacking energy: -138.268 Base-Backbone interact. energy: -0.089 local terms energy: -140.514394 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -44.173 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: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -494.957441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.957441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.183359 (E_RNA) where: Base-Base interactions energy: -353.480 where: short stacking energy: -130.747 Base-Backbone interact. energy: -0.164 local terms energy: -141.539742 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -43.584 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: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -477.068547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.068547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.534532 (E_RNA) where: Base-Base interactions energy: -350.792 where: short stacking energy: -135.032 Base-Backbone interact. energy: -0.005 local terms energy: -126.856906 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -386.111651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.111651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.802897 (E_RNA) where: Base-Base interactions energy: -278.377 where: short stacking energy: -101.562 Base-Backbone interact. energy: -0.900 local terms energy: -109.526197 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -560.835484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.835484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.913824 (E_RNA) where: Base-Base interactions energy: -389.858 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.011 local terms energy: -171.045637 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -564.175071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.175071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.403112 (E_RNA) where: Base-Base interactions energy: -394.945 where: short stacking energy: -158.854 Base-Backbone interact. energy: 0.198 local terms energy: -169.656387 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -532.868859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.868859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.221763 (E_RNA) where: Base-Base interactions energy: -377.101 where: short stacking energy: -147.857 Base-Backbone interact. energy: -0.166 local terms energy: -155.954358 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -45.162 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: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -516.814238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.814238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.033288 (E_RNA) where: Base-Base interactions energy: -369.235 where: short stacking energy: -146.646 Base-Backbone interact. energy: -0.014 local terms energy: -147.784047 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -44.395 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: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -520.159004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.159004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.490660 (E_RNA) where: Base-Base interactions energy: -369.622 where: short stacking energy: -142.436 Base-Backbone interact. energy: -0.175 local terms energy: -150.693854 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -47.308 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: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -509.530616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.530616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.782279 (E_RNA) where: Base-Base interactions energy: -379.135 where: short stacking energy: -148.429 Base-Backbone interact. energy: -0.002 local terms energy: -130.644948 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -502.041313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.041313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.332382 (E_RNA) where: Base-Base interactions energy: -366.707 where: short stacking energy: -139.575 Base-Backbone interact. energy: -0.038 local terms energy: -135.587544 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -40.499 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: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -496.654795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.654795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.165963 (E_RNA) where: Base-Base interactions energy: -367.226 where: short stacking energy: -143.927 Base-Backbone interact. energy: -0.221 local terms energy: -129.718461 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -43.049 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: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -480.450861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.450861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.698325 (E_RNA) where: Base-Base interactions energy: -345.987 where: short stacking energy: -132.120 Base-Backbone interact. energy: -0.083 local terms energy: -134.627695 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -39.825 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: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -394.143863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.143863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.968843 (E_RNA) where: Base-Base interactions energy: -290.792 where: short stacking energy: -98.875 Base-Backbone interact. energy: -0.223 local terms energy: -104.428941 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -559.408029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.408029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.635391 (E_RNA) where: Base-Base interactions energy: -391.597 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.004 local terms energy: -168.291198 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -543.470885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.470885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.619681 (E_RNA) where: Base-Base interactions energy: -387.648 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.025 local terms energy: -155.946051 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -530.979879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.979879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.426942 (E_RNA) where: Base-Base interactions energy: -380.973 where: short stacking energy: -150.855 Base-Backbone interact. energy: -0.020 local terms energy: -150.434319 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -46.786 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: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -534.691626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.691626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.929021 (E_RNA) where: Base-Base interactions energy: -382.318 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.001 local terms energy: -152.610094 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -514.405482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.405482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.910637 (E_RNA) where: Base-Base interactions energy: -367.521 where: short stacking energy: -138.810 Base-Backbone interact. energy: -0.024 local terms energy: -147.365697 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -500.340800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.340800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.565977 (E_RNA) where: Base-Base interactions energy: -355.650 where: short stacking energy: -131.457 Base-Backbone interact. energy: -0.258 local terms energy: -144.657686 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -505.841266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.841266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.463857 (E_RNA) where: Base-Base interactions energy: -360.758 where: short stacking energy: -136.569 Base-Backbone interact. energy: -0.600 local terms energy: -146.063206 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -510.149903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.149903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.427825 (E_RNA) where: Base-Base interactions energy: -372.910 where: short stacking energy: -136.985 Base-Backbone interact. energy: -0.002 local terms energy: -139.470497 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -474.941225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.941225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.224284 (E_RNA) where: Base-Base interactions energy: -339.426 where: short stacking energy: -124.530 Base-Backbone interact. energy: -0.011 local terms energy: -135.787247 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -38.957 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: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -390.668965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.668965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.845052 (E_RNA) where: Base-Base interactions energy: -308.461 where: short stacking energy: -112.417 Base-Backbone interact. energy: 1.660 local terms energy: -87.043827 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -29.226 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -548.353474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.353474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.434391 (E_RNA) where: Base-Base interactions energy: -387.447 where: short stacking energy: -145.342 Base-Backbone interact. energy: -0.036 local terms energy: -160.951370 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -548.044589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.044589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.313968 (E_RNA) where: Base-Base interactions energy: -392.308 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.123 local terms energy: -156.712558 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -535.671037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.671037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.037603 (E_RNA) where: Base-Base interactions energy: -385.702 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.065 local terms energy: -150.270366 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -45.336 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: 100 Temperature: 1.050000 Total energy: -529.921445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.921445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.202759 (E_RNA) where: Base-Base interactions energy: -384.281 where: short stacking energy: -148.385 Base-Backbone interact. energy: -0.002 local terms energy: -145.919683 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -520.727931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.727931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.941388 (E_RNA) where: Base-Base interactions energy: -372.621 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.002 local terms energy: -148.317962 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -502.058157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.058157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.187019 (E_RNA) where: Base-Base interactions energy: -360.623 where: short stacking energy: -136.572 Base-Backbone interact. energy: -0.005 local terms energy: -144.961775 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -514.489928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.489928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.930408 (E_RNA) where: Base-Base interactions energy: -369.223 where: short stacking energy: -142.891 Base-Backbone interact. energy: -0.127 local terms energy: -145.580959 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -500.488311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.488311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.903496 (E_RNA) where: Base-Base interactions energy: -359.000 where: short stacking energy: -132.726 Base-Backbone interact. energy: -0.031 local terms energy: -141.871969 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -501.418764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.418764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.857339 (E_RNA) where: Base-Base interactions energy: -359.321 where: short stacking energy: -141.539 Base-Backbone interact. energy: -0.042 local terms energy: -142.494285 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -45.993 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: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -404.564035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.564035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.395874 (E_RNA) where: Base-Base interactions energy: -290.123 where: short stacking energy: -103.905 Base-Backbone interact. energy: -0.516 local terms energy: -114.756874 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -27.995 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: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -553.634385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.634385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.056681 (E_RNA) where: Base-Base interactions energy: -390.686 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.056 local terms energy: -163.370942 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -552.410721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.410721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.671090 (E_RNA) where: Base-Base interactions energy: -393.112 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.016 local terms energy: -160.848166 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -532.700667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.700667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.350280 (E_RNA) where: Base-Base interactions energy: -385.162 where: short stacking energy: -150.805 Base-Backbone interact. energy: -0.001 local terms energy: -148.187501 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -45.856 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: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -531.937809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.937809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.230949 (E_RNA) where: Base-Base interactions energy: -379.940 where: short stacking energy: -147.077 Base-Backbone interact. energy: -0.241 local terms energy: -152.050137 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -524.282470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.282470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.496856 (E_RNA) where: Base-Base interactions energy: -372.014 where: short stacking energy: -142.638 Base-Backbone interact. energy: -0.019 local terms energy: -152.463976 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -524.098978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.098978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.317965 (E_RNA) where: Base-Base interactions energy: -377.176 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.004 local terms energy: -147.138254 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -505.416490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.416490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.655898 (E_RNA) where: Base-Base interactions energy: -365.916 where: short stacking energy: -136.287 Base-Backbone interact. energy: 1.524 local terms energy: -141.538230 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -504.892107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.892107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.544059 (E_RNA) where: Base-Base interactions energy: -359.925 where: short stacking energy: -137.947 Base-Backbone interact. energy: -0.003 local terms energy: -145.615962 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -502.436081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.436081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.635156 (E_RNA) where: Base-Base interactions energy: -363.212 where: short stacking energy: -140.179 Base-Backbone interact. energy: -0.011 local terms energy: -140.084116 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -415.738055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.738055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.285098 (E_RNA) where: Base-Base interactions energy: -299.523 where: short stacking energy: -106.775 Base-Backbone interact. energy: -0.318 local terms energy: -119.590873 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -554.661890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.661890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.153643 (E_RNA) where: Base-Base interactions energy: -385.920 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.025 local terms energy: -169.209094 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -528.150753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.150753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.407744 (E_RNA) where: Base-Base interactions energy: -373.420 where: short stacking energy: -142.227 Base-Backbone interact. energy: -0.006 local terms energy: -154.982010 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -42.796 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: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -539.919929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.919929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.528592 (E_RNA) where: Base-Base interactions energy: -376.315 where: short stacking energy: -147.798 Base-Backbone interact. energy: -0.574 local terms energy: -163.639391 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -50.265 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: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -526.340083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.340083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.422388 (E_RNA) where: Base-Base interactions energy: -372.788 where: short stacking energy: -143.299 Base-Backbone interact. energy: -0.001 local terms energy: -153.633098 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -524.172397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.172397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.681481 (E_RNA) where: Base-Base interactions energy: -371.411 where: short stacking energy: -135.477 Base-Backbone interact. energy: -0.046 local terms energy: -153.224483 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -45.205 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: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -517.825067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.825067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.361126 (E_RNA) where: Base-Base interactions energy: -371.928 where: short stacking energy: -145.126 Base-Backbone interact. energy: -0.005 local terms energy: -146.428582 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -493.344476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.344476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.222306 (E_RNA) where: Base-Base interactions energy: -361.477 where: short stacking energy: -144.716 Base-Backbone interact. energy: -0.006 local terms energy: -133.656687 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -488.362286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.362286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.922239 (E_RNA) where: Base-Base interactions energy: -342.695 where: short stacking energy: -127.377 Base-Backbone interact. energy: -0.002 local terms energy: -146.224576 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -41.081 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: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -484.860478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.860478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.079709 (E_RNA) where: Base-Base interactions energy: -365.513 where: short stacking energy: -141.329 Base-Backbone interact. energy: -0.002 local terms energy: -120.886976 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -417.814232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.814232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.164094 (E_RNA) where: Base-Base interactions energy: -297.599 where: short stacking energy: -103.685 Base-Backbone interact. energy: 0.868 local terms energy: -123.433606 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -554.432153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.432153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.710325 (E_RNA) where: Base-Base interactions energy: -393.588 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.361 local terms energy: -160.761525 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -541.524958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.524958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.600655 (E_RNA) where: Base-Base interactions energy: -384.001 where: short stacking energy: -149.757 Base-Backbone interact. energy: -0.024 local terms energy: -157.575349 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -537.827730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.827730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.035129 (E_RNA) where: Base-Base interactions energy: -380.025 where: short stacking energy: -144.538 Base-Backbone interact. energy: -0.056 local terms energy: -157.953909 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -524.822190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.822190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.466290 (E_RNA) where: Base-Base interactions energy: -378.372 where: short stacking energy: -143.332 Base-Backbone interact. energy: -0.214 local terms energy: -146.880548 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -526.131882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.131882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.205078 (E_RNA) where: Base-Base interactions energy: -379.910 where: short stacking energy: -147.956 Base-Backbone interact. energy: -0.003 local terms energy: -146.291900 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -503.748223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.748223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.307661 (E_RNA) where: Base-Base interactions energy: -358.076 where: short stacking energy: -134.382 Base-Backbone interact. energy: -0.114 local terms energy: -146.116971 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -41.662 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: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -492.431138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.431138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.670259 (E_RNA) where: Base-Base interactions energy: -357.158 where: short stacking energy: -130.999 Base-Backbone interact. energy: 0.797 local terms energy: -138.287927 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -489.640500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.640500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.368240 (E_RNA) where: Base-Base interactions energy: -351.997 where: short stacking energy: -134.460 Base-Backbone interact. energy: -0.108 local terms energy: -138.263021 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -482.530079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.530079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.948761 (E_RNA) where: Base-Base interactions energy: -350.191 where: short stacking energy: -132.063 Base-Backbone interact. energy: -0.037 local terms energy: -132.720060 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -40.110 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: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -432.128317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.128317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.852296 (E_RNA) where: Base-Base interactions energy: -317.794 where: short stacking energy: -108.587 Base-Backbone interact. energy: -0.119 local terms energy: -115.085664 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -558.065316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.065316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.309403 (E_RNA) where: Base-Base interactions energy: -389.719 where: short stacking energy: -151.137 Base-Backbone interact. energy: -0.041 local terms energy: -168.549943 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -541.307339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.307339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.039772 (E_RNA) where: Base-Base interactions energy: -377.205 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.002 local terms energy: -164.831874 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -45.256 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: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -540.397600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.397600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.969657 (E_RNA) where: Base-Base interactions energy: -383.611 where: short stacking energy: -146.237 Base-Backbone interact. energy: -0.288 local terms energy: -157.185045 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -528.135953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.135953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.233059 (E_RNA) where: Base-Base interactions energy: -381.197 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.059 local terms energy: -146.995190 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -504.792863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.792863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.387805 (E_RNA) where: Base-Base interactions energy: -355.869 where: short stacking energy: -125.587 Base-Backbone interact. energy: -0.012 local terms energy: -149.506760 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -42.104 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: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -508.228014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.228014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.297123 (E_RNA) where: Base-Base interactions energy: -377.241 where: short stacking energy: -145.912 Base-Backbone interact. energy: -0.021 local terms energy: -131.035294 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -44.723 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: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -501.375883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.375883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.868463 (E_RNA) where: Base-Base interactions energy: -361.317 where: short stacking energy: -134.960 Base-Backbone interact. energy: -0.242 local terms energy: -140.309195 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -495.172180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.172180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.608012 (E_RNA) where: Base-Base interactions energy: -360.073 where: short stacking energy: -137.386 Base-Backbone interact. energy: -0.046 local terms energy: -138.998071 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.509 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -482.737404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.737404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.374988 (E_RNA) where: Base-Base interactions energy: -342.657 where: short stacking energy: -134.977 Base-Backbone interact. energy: -0.303 local terms energy: -142.414939 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 2.638 (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: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -425.253932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.253932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.100252 (E_RNA) where: Base-Base interactions energy: -307.342 where: short stacking energy: -112.957 Base-Backbone interact. energy: -0.259 local terms energy: -119.499361 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -553.319527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.319527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.635126 (E_RNA) where: Base-Base interactions energy: -385.028 where: short stacking energy: -143.824 Base-Backbone interact. energy: -0.012 local terms energy: -169.338416 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -546.277336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.277336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.548071 (E_RNA) where: Base-Base interactions energy: -398.905 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.033 local terms energy: -147.610408 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -547.807148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.807148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.111096 (E_RNA) where: Base-Base interactions energy: -388.183 where: short stacking energy: -154.557 Base-Backbone interact. energy: -0.001 local terms energy: -159.926317 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -529.777929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.777929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.782082 (E_RNA) where: Base-Base interactions energy: -375.692 where: short stacking energy: -141.268 Base-Backbone interact. energy: -0.068 local terms energy: -155.486534 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -504.175629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.175629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.567618 (E_RNA) where: Base-Base interactions energy: -369.400 where: short stacking energy: -142.683 Base-Backbone interact. energy: 0.131 local terms energy: -135.298705 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -507.403399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.403399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.772421 (E_RNA) where: Base-Base interactions energy: -366.866 where: short stacking energy: -141.356 Base-Backbone interact. energy: -0.042 local terms energy: -140.864709 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -43.851 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: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -501.940408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.940408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.279270 (E_RNA) where: Base-Base interactions energy: -372.610 where: short stacking energy: -146.434 Base-Backbone interact. energy: -0.118 local terms energy: -129.551637 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -505.248230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.248230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.544220 (E_RNA) where: Base-Base interactions energy: -364.488 where: short stacking energy: -143.142 Base-Backbone interact. energy: -0.005 local terms energy: -141.051841 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -482.226588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.226588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.839829 (E_RNA) where: Base-Base interactions energy: -347.646 where: short stacking energy: -134.938 Base-Backbone interact. energy: -0.377 local terms energy: -135.763578 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -407.461381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.461381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.911538 (E_RNA) where: Base-Base interactions energy: -295.956 where: short stacking energy: -97.838 Base-Backbone interact. energy: 0.884 local terms energy: -113.839283 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 1.450 (S_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: 106 Temperature: 0.900000 Total energy: -554.286626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.286626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.624803 (E_RNA) where: Base-Base interactions energy: -391.845 where: short stacking energy: -149.401 Base-Backbone interact. energy: -0.004 local terms energy: -162.775469 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -550.306521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.306521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.547497 (E_RNA) where: Base-Base interactions energy: -382.915 where: short stacking energy: -152.294 Base-Backbone interact. energy: -0.525 local terms energy: -167.108114 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -49.472 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: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -536.377907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.377907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.909692 (E_RNA) where: Base-Base interactions energy: -383.467 where: short stacking energy: -155.855 Base-Backbone interact. energy: -0.003 local terms energy: -153.439195 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -532.736781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.736781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.012370 (E_RNA) where: Base-Base interactions energy: -375.017 where: short stacking energy: -146.459 Base-Backbone interact. energy: -0.642 local terms energy: -157.353831 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -511.573968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.573968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.788934 (E_RNA) where: Base-Base interactions energy: -368.530 where: short stacking energy: -139.000 Base-Backbone interact. energy: 0.041 local terms energy: -143.449391 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -506.506854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.506854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.609211 (E_RNA) where: Base-Base interactions energy: -368.461 where: short stacking energy: -137.829 Base-Backbone interact. energy: -0.201 local terms energy: -137.947387 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -44.173 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: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -496.162847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.162847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.544579 (E_RNA) where: Base-Base interactions energy: -355.957 where: short stacking energy: -127.621 Base-Backbone interact. energy: 0.168 local terms energy: -143.907765 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -507.074398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.074398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.397599 (E_RNA) where: Base-Base interactions energy: -360.630 where: short stacking energy: -138.433 Base-Backbone interact. energy: -0.041 local terms energy: -146.726380 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -487.076410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.076410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.760429 (E_RNA) where: Base-Base interactions energy: -352.603 where: short stacking energy: -131.915 Base-Backbone interact. energy: -0.009 local terms energy: -135.147879 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -406.426306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.426306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.315571 (E_RNA) where: Base-Base interactions energy: -300.852 where: short stacking energy: -107.261 Base-Backbone interact. energy: 0.050 local terms energy: -107.513028 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -559.937029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.937029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.146244 (E_RNA) where: Base-Base interactions energy: -399.489 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.016 local terms energy: -160.641339 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -542.292292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.292292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.328672 (E_RNA) where: Base-Base interactions energy: -377.050 where: short stacking energy: -146.623 Base-Backbone interact. energy: -0.001 local terms energy: -165.277156 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -46.351 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: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -540.998813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.998813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.142384 (E_RNA) where: Base-Base interactions energy: -384.878 where: short stacking energy: -151.328 Base-Backbone interact. energy: -0.291 local terms energy: -156.354358 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -518.009495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.009495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.389535 (E_RNA) where: Base-Base interactions energy: -371.721 where: short stacking energy: -142.366 Base-Backbone interact. energy: 0.254 local terms energy: -146.922175 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -535.122010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.122010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.342291 (E_RNA) where: Base-Base interactions energy: -377.686 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.002 local terms energy: -157.653892 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -512.793859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.793859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.256689 (E_RNA) where: Base-Base interactions energy: -369.417 where: short stacking energy: -141.235 Base-Backbone interact. energy: -0.003 local terms energy: -143.836902 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -496.745556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.745556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.913067 (E_RNA) where: Base-Base interactions energy: -358.263 where: short stacking energy: -138.204 Base-Backbone interact. energy: -0.034 local terms energy: -138.616800 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -492.807223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.807223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.929385 (E_RNA) where: Base-Base interactions energy: -356.753 where: short stacking energy: -145.494 Base-Backbone interact. energy: -0.083 local terms energy: -137.093490 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -48.518 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: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -471.018643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.018643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.191318 (E_RNA) where: Base-Base interactions energy: -345.393 where: short stacking energy: -131.026 Base-Backbone interact. energy: -0.415 local terms energy: -125.383347 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -38.955 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: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -403.246897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.246897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.163638 (E_RNA) where: Base-Base interactions energy: -286.310 where: short stacking energy: -101.131 Base-Backbone interact. energy: -0.527 local terms energy: -124.021055 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -548.801112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.801112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.986804 (E_RNA) where: Base-Base interactions energy: -387.924 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.123 local terms energy: -162.977266 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -549.879600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.879600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.117710 (E_RNA) where: Base-Base interactions energy: -387.386 where: short stacking energy: -149.983 Base-Backbone interact. energy: -0.039 local terms energy: -162.692021 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -542.456862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.456862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.695691 (E_RNA) where: Base-Base interactions energy: -382.362 where: short stacking energy: -148.628 Base-Backbone interact. energy: -0.058 local terms energy: -160.275617 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -512.224770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.224770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.110300 (E_RNA) where: Base-Base interactions energy: -368.149 where: short stacking energy: -139.834 Base-Backbone interact. energy: 1.260 local terms energy: -148.026073 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -517.947362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.947362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.881012 (E_RNA) where: Base-Base interactions energy: -373.899 where: short stacking energy: -148.359 Base-Backbone interact. energy: -0.080 local terms energy: -144.901757 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -512.397331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.397331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.850648 (E_RNA) where: Base-Base interactions energy: -362.424 where: short stacking energy: -141.886 Base-Backbone interact. energy: -0.051 local terms energy: -150.376002 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -489.012435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.012435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.540406 (E_RNA) where: Base-Base interactions energy: -356.437 where: short stacking energy: -134.459 Base-Backbone interact. energy: -0.011 local terms energy: -133.092357 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -486.086035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.086035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.251208 (E_RNA) where: Base-Base interactions energy: -355.101 where: short stacking energy: -129.991 Base-Backbone interact. energy: -0.355 local terms energy: -130.794768 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -39.813 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: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -475.982294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.982294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.015146 (E_RNA) where: Base-Base interactions energy: -336.752 where: short stacking energy: -117.520 Base-Backbone interact. energy: -0.663 local terms energy: -139.599994 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -403.254722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.254722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.704948 (E_RNA) where: Base-Base interactions energy: -290.749 where: short stacking energy: -110.792 Base-Backbone interact. energy: 0.200 local terms energy: -115.203913 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -550.351877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.351877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.511806 (E_RNA) where: Base-Base interactions energy: -395.032 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.412 local terms energy: -155.067754 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -535.617581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.617581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.854197 (E_RNA) where: Base-Base interactions energy: -387.368 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.621 local terms energy: -147.865126 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -546.676855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.676855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.111980 (E_RNA) where: Base-Base interactions energy: -390.711 where: short stacking energy: -155.671 Base-Backbone interact. energy: -0.075 local terms energy: -156.325632 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -49.405 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: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -513.045023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.045023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.636173 (E_RNA) where: Base-Base interactions energy: -368.787 where: short stacking energy: -139.129 Base-Backbone interact. energy: -0.330 local terms energy: -144.740661 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -527.159534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.159534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.435950 (E_RNA) where: Base-Base interactions energy: -373.131 where: short stacking energy: -141.782 Base-Backbone interact. energy: -0.001 local terms energy: -154.811748 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -527.120082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.120082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.506670 (E_RNA) where: Base-Base interactions energy: -377.972 where: short stacking energy: -143.406 Base-Backbone interact. energy: -0.019 local terms energy: -150.033175 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -503.930544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.930544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.231378 (E_RNA) where: Base-Base interactions energy: -355.654 where: short stacking energy: -129.850 Base-Backbone interact. energy: -0.179 local terms energy: -148.538965 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -506.747823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.747823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.258820 (E_RNA) where: Base-Base interactions energy: -366.750 where: short stacking energy: -148.136 Base-Backbone interact. energy: -0.354 local terms energy: -140.154716 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -48.808 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: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -494.234759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.234759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.697314 (E_RNA) where: Base-Base interactions energy: -355.384 where: short stacking energy: -133.655 Base-Backbone interact. energy: -0.291 local terms energy: -139.568875 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -401.119521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.119521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.187419 (E_RNA) where: Base-Base interactions energy: -299.948 where: short stacking energy: -105.567 Base-Backbone interact. energy: -0.224 local terms energy: -103.632934 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -551.636923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.636923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.702529 (E_RNA) where: Base-Base interactions energy: -388.527 where: short stacking energy: -150.499 Base-Backbone interact. energy: -0.001 local terms energy: -163.175032 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -540.179588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.179588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.390667 (E_RNA) where: Base-Base interactions energy: -383.874 where: short stacking energy: -145.869 Base-Backbone interact. energy: -0.014 local terms energy: -156.502943 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -45.229 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: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -542.808641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.808641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.974149 (E_RNA) where: Base-Base interactions energy: -388.958 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.046 local terms energy: -153.969832 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -49.138 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: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -521.188582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.188582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.506606 (E_RNA) where: Base-Base interactions energy: -371.581 where: short stacking energy: -139.216 Base-Backbone interact. energy: -0.095 local terms energy: -150.412119 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -528.171256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.171256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.564234 (E_RNA) where: Base-Base interactions energy: -382.911 where: short stacking energy: -150.324 Base-Backbone interact. energy: -0.023 local terms energy: -145.971917 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -508.126907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.126907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.325907 (E_RNA) where: Base-Base interactions energy: -366.920 where: short stacking energy: -144.081 Base-Backbone interact. energy: -0.203 local terms energy: -141.203576 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -45.714 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: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -524.885447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.885447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.038858 (E_RNA) where: Base-Base interactions energy: -380.063 where: short stacking energy: -149.508 Base-Backbone interact. energy: -0.004 local terms energy: -144.971439 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -47.129 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: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -501.673691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.673691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.054217 (E_RNA) where: Base-Base interactions energy: -360.428 where: short stacking energy: -141.248 Base-Backbone interact. energy: -0.394 local terms energy: -143.183962 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.952 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -494.902709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.902709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.316144 (E_RNA) where: Base-Base interactions energy: -367.676 where: short stacking energy: -148.811 Base-Backbone interact. energy: 0.998 local terms energy: -128.637797 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -393.390796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.390796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.506287 (E_RNA) where: Base-Base interactions energy: -280.695 where: short stacking energy: -90.609 Base-Backbone interact. energy: -1.057 local terms energy: -113.754705 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 2.115 (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: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -557.119930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.119930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.312356 (E_RNA) where: Base-Base interactions energy: -391.433 where: short stacking energy: -155.567 Base-Backbone interact. energy: -0.019 local terms energy: -165.860220 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -51.317 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: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -547.473970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.473970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.665028 (E_RNA) where: Base-Base interactions energy: -383.990 where: short stacking energy: -143.779 Base-Backbone interact. energy: -0.027 local terms energy: -163.648530 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -47.346 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: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -540.133430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.133430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.531530 (E_RNA) where: Base-Base interactions energy: -388.668 where: short stacking energy: -151.858 Base-Backbone interact. energy: -0.239 local terms energy: -151.751135 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -515.610871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.610871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.755150 (E_RNA) where: Base-Base interactions energy: -375.111 where: short stacking energy: -142.366 Base-Backbone interact. energy: -0.004 local terms energy: -140.640827 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -522.116727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.116727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.172695 (E_RNA) where: Base-Base interactions energy: -371.620 where: short stacking energy: -143.889 Base-Backbone interact. energy: 0.480 local terms energy: -151.032414 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -515.602615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.602615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.309989 (E_RNA) where: Base-Base interactions energy: -369.911 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.016 local terms energy: -146.382314 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -503.553384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.553384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.118715 (E_RNA) where: Base-Base interactions energy: -368.837 where: short stacking energy: -138.077 Base-Backbone interact. energy: -0.089 local terms energy: -137.004077 where: bonds (distance) C4'-P energy: -10.889 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -506.920756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.920756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.266158 (E_RNA) where: Base-Base interactions energy: -360.470 where: short stacking energy: -134.827 Base-Backbone interact. energy: -0.055 local terms energy: -146.741907 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -493.066717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.066717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.324383 (E_RNA) where: Base-Base interactions energy: -358.934 where: short stacking energy: -131.899 Base-Backbone interact. energy: -0.702 local terms energy: -136.412553 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.723 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -407.652184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.652184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.990321 (E_RNA) where: Base-Base interactions energy: -296.901 where: short stacking energy: -102.600 Base-Backbone interact. energy: 1.697 local terms energy: -114.785475 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -560.305875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.305875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.485139 (E_RNA) where: Base-Base interactions energy: -395.286 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.045 local terms energy: -165.154357 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -551.274314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.274314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.543082 (E_RNA) where: Base-Base interactions energy: -390.602 where: short stacking energy: -152.761 Base-Backbone interact. energy: -0.000 local terms energy: -160.940487 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -537.672778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.672778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.032118 (E_RNA) where: Base-Base interactions energy: -378.974 where: short stacking energy: -150.317 Base-Backbone interact. energy: -0.028 local terms energy: -159.731069 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -516.718790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.718790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.204086 (E_RNA) where: Base-Base interactions energy: -373.068 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.032 local terms energy: -145.104363 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -534.052771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.052771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.543707 (E_RNA) where: Base-Base interactions energy: -383.008 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.007 local terms energy: -151.528725 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -48.919 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: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -531.089017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.089017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.290476 (E_RNA) where: Base-Base interactions energy: -378.468 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.004 local terms energy: -152.818495 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -47.958 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: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -511.587342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.587342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.898855 (E_RNA) where: Base-Base interactions energy: -368.207 where: short stacking energy: -145.530 Base-Backbone interact. energy: -0.286 local terms energy: -143.405742 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -46.596 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: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -492.528245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.528245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.678974 (E_RNA) where: Base-Base interactions energy: -360.829 where: short stacking energy: -139.180 Base-Backbone interact. energy: 1.083 local terms energy: -132.933121 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -474.528073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.528073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.037820 (E_RNA) where: Base-Base interactions energy: -346.902 where: short stacking energy: -127.152 Base-Backbone interact. energy: -0.035 local terms energy: -128.100672 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -40.549 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: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -388.816229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.816229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.300680 (E_RNA) where: Base-Base interactions energy: -289.933 where: short stacking energy: -103.062 Base-Backbone interact. energy: -0.582 local terms energy: -102.075091 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -10.847 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -555.168194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.168194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.386187 (E_RNA) where: Base-Base interactions energy: -399.026 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.002 local terms energy: -156.357733 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -549.568748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.568748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.682552 (E_RNA) where: Base-Base interactions energy: -394.642 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.001 local terms energy: -155.039500 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -543.492789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.492789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.042775 (E_RNA) where: Base-Base interactions energy: -386.494 where: short stacking energy: -148.813 Base-Backbone interact. energy: 0.080 local terms energy: -158.521160 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -529.676441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.676441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.149675 (E_RNA) where: Base-Base interactions energy: -378.067 where: short stacking energy: -148.009 Base-Backbone interact. energy: -0.264 local terms energy: -151.818056 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -514.041797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.041797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.875136 (E_RNA) where: Base-Base interactions energy: -375.478 where: short stacking energy: -139.755 Base-Backbone interact. energy: 0.442 local terms energy: -139.838890 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -42.582 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: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -531.462481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.462481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.739572 (E_RNA) where: Base-Base interactions energy: -377.664 where: short stacking energy: -144.264 Base-Backbone interact. energy: -0.001 local terms energy: -154.073832 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -511.323749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.323749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.963249 (E_RNA) where: Base-Base interactions energy: -364.161 where: short stacking energy: -141.907 Base-Backbone interact. energy: -0.007 local terms energy: -147.795192 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -488.084519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.084519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.427800 (E_RNA) where: Base-Base interactions energy: -357.642 where: short stacking energy: -132.824 Base-Backbone interact. energy: -0.016 local terms energy: -130.851098 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -475.532401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.532401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.847228 (E_RNA) where: Base-Base interactions energy: -354.912 where: short stacking energy: -131.510 Base-Backbone interact. energy: 1.605 local terms energy: -123.322230 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -414.858158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.858158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.587506 (E_RNA) where: Base-Base interactions energy: -307.691 where: short stacking energy: -111.855 Base-Backbone interact. energy: -0.157 local terms energy: -111.794650 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -559.575352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.575352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.964098 (E_RNA) where: Base-Base interactions energy: -401.186 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.004 local terms energy: -160.312259 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -554.648593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.648593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.948765 (E_RNA) where: Base-Base interactions energy: -390.404 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.244 local terms energy: -164.300544 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -542.855813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.855813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.126847 (E_RNA) where: Base-Base interactions energy: -385.770 where: short stacking energy: -152.550 Base-Backbone interact. energy: -0.020 local terms energy: -157.337184 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -49.843 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: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -539.041929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.041929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.328394 (E_RNA) where: Base-Base interactions energy: -388.242 where: short stacking energy: -151.123 Base-Backbone interact. energy: -0.003 local terms energy: -151.083598 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -530.610492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.610492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.721537 (E_RNA) where: Base-Base interactions energy: -383.089 where: short stacking energy: -146.198 Base-Backbone interact. energy: -0.001 local terms energy: -148.137608 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -505.575654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.575654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.853880 (E_RNA) where: Base-Base interactions energy: -374.280 where: short stacking energy: -137.436 Base-Backbone interact. energy: 1.115 local terms energy: -132.688740 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -518.341459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.341459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.996531 (E_RNA) where: Base-Base interactions energy: -364.641 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.000 local terms energy: -154.354656 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -492.415739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.415739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.978828 (E_RNA) where: Base-Base interactions energy: -349.392 where: short stacking energy: -137.499 Base-Backbone interact. energy: 0.036 local terms energy: -143.645685 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -477.503854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.503854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.819448 (E_RNA) where: Base-Base interactions energy: -352.849 where: short stacking energy: -132.335 Base-Backbone interact. energy: -0.841 local terms energy: -124.128630 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -38.188 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: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -432.278892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.278892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.655464 (E_RNA) where: Base-Base interactions energy: -318.348 where: short stacking energy: -121.233 Base-Backbone interact. energy: -1.060 local terms energy: -116.247338 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -29.014 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -560.106123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.106123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.275720 (E_RNA) where: Base-Base interactions energy: -392.435 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.165 local terms energy: -167.675663 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -548.002701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.002701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.405171 (E_RNA) where: Base-Base interactions energy: -391.389 where: short stacking energy: -150.550 Base-Backbone interact. energy: -0.004 local terms energy: -157.012853 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -49.754 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: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -543.594073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.594073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.832336 (E_RNA) where: Base-Base interactions energy: -384.799 where: short stacking energy: -150.130 Base-Backbone interact. energy: -0.166 local terms energy: -158.867655 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -534.590253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.590253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.616893 (E_RNA) where: Base-Base interactions energy: -389.336 where: short stacking energy: -149.808 Base-Backbone interact. energy: -0.001 local terms energy: -145.280314 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -528.104521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.104521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.836212 (E_RNA) where: Base-Base interactions energy: -380.144 where: short stacking energy: -150.713 Base-Backbone interact. energy: -0.007 local terms energy: -148.685070 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -518.595067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.595067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.849338 (E_RNA) where: Base-Base interactions energy: -374.427 where: short stacking energy: -140.659 Base-Backbone interact. energy: -0.013 local terms energy: -144.409615 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -493.402379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.402379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.952310 (E_RNA) where: Base-Base interactions energy: -355.698 where: short stacking energy: -140.946 Base-Backbone interact. energy: 0.616 local terms energy: -138.869876 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -504.176257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.176257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.353706 (E_RNA) where: Base-Base interactions energy: -365.299 where: short stacking energy: -147.054 Base-Backbone interact. energy: 0.654 local terms energy: -142.999574 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.291 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -477.818455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.818455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.465560 (E_RNA) where: Base-Base interactions energy: -342.993 where: short stacking energy: -128.812 Base-Backbone interact. energy: -0.169 local terms energy: -135.303059 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -407.822069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.822069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.064110 (E_RNA) where: Base-Base interactions energy: -293.398 where: short stacking energy: -114.530 Base-Backbone interact. energy: 0.767 local terms energy: -122.433915 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -560.888389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.888389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.062163 (E_RNA) where: Base-Base interactions energy: -390.882 where: short stacking energy: -151.611 Base-Backbone interact. energy: -0.128 local terms energy: -170.051714 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -542.027952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.027952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.441777 (E_RNA) where: Base-Base interactions energy: -392.693 where: short stacking energy: -154.552 Base-Backbone interact. energy: -0.014 local terms energy: -150.517273 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -538.349025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.349025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.592107 (E_RNA) where: Base-Base interactions energy: -381.208 where: short stacking energy: -152.235 Base-Backbone interact. energy: -0.047 local terms energy: -157.337415 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -49.062 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: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -533.053432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.053432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.310387 (E_RNA) where: Base-Base interactions energy: -375.271 where: short stacking energy: -147.467 Base-Backbone interact. energy: -0.435 local terms energy: -157.604521 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -519.090344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.090344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.292810 (E_RNA) where: Base-Base interactions energy: -364.790 where: short stacking energy: -137.488 Base-Backbone interact. energy: -0.168 local terms energy: -154.334361 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -526.612200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.612200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.926890 (E_RNA) where: Base-Base interactions energy: -369.753 where: short stacking energy: -146.806 Base-Backbone interact. energy: -0.096 local terms energy: -157.078357 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -49.373 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: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -519.149108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.149108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.647377 (E_RNA) where: Base-Base interactions energy: -368.423 where: short stacking energy: -147.565 Base-Backbone interact. energy: -0.063 local terms energy: -152.054921 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -486.840124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.840124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.656253 (E_RNA) where: Base-Base interactions energy: -347.047 where: short stacking energy: -131.652 Base-Backbone interact. energy: -0.484 local terms energy: -141.125116 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -471.755201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.755201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.351931 (E_RNA) where: Base-Base interactions energy: -343.192 where: short stacking energy: -136.081 Base-Backbone interact. energy: -0.057 local terms energy: -129.968082 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -424.282931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.282931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.522310 (E_RNA) where: Base-Base interactions energy: -306.171 where: short stacking energy: -107.959 Base-Backbone interact. energy: -0.533 local terms energy: -120.062480 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -550.861813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.861813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.075486 (E_RNA) where: Base-Base interactions energy: -389.827 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.220 local terms energy: -161.028382 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -46.819 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: 117 Temperature: 0.950000 Total energy: -541.573908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.573908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.897082 (E_RNA) where: Base-Base interactions energy: -388.261 where: short stacking energy: -150.941 Base-Backbone interact. energy: -0.007 local terms energy: -153.629106 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -547.551496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.551496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.756572 (E_RNA) where: Base-Base interactions energy: -379.078 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.001 local terms energy: -169.061892 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -528.501429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.501429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.792141 (E_RNA) where: Base-Base interactions energy: -382.089 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.126 local terms energy: -146.577070 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -525.974852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.974852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.105617 (E_RNA) where: Base-Base interactions energy: -374.819 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.002 local terms energy: -151.284605 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -523.815498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.815498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.448601 (E_RNA) where: Base-Base interactions energy: -374.467 where: short stacking energy: -147.532 Base-Backbone interact. energy: -0.018 local terms energy: -150.768947 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -519.694661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.694661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.987918 (E_RNA) where: Base-Base interactions energy: -375.726 where: short stacking energy: -150.358 Base-Backbone interact. energy: 0.249 local terms energy: -144.510578 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -48.808 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: 117 Temperature: 1.250000 Total energy: -493.741823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.741823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.565716 (E_RNA) where: Base-Base interactions energy: -353.526 where: short stacking energy: -135.681 Base-Backbone interact. energy: 0.982 local terms energy: -142.021411 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -472.018175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.018175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.788255 (E_RNA) where: Base-Base interactions energy: -337.318 where: short stacking energy: -126.947 Base-Backbone interact. energy: -0.056 local terms energy: -135.413429 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -446.094171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.094171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.663694 (E_RNA) where: Base-Base interactions energy: -332.841 where: short stacking energy: -114.269 Base-Backbone interact. energy: 1.561 local terms energy: -116.383736 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -553.000053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.000053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.325040 (E_RNA) where: Base-Base interactions energy: -397.648 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.001 local terms energy: -155.675379 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -561.497394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.497394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.908839 (E_RNA) where: Base-Base interactions energy: -394.744 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.001 local terms energy: -167.163692 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -52.045 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: 118 Temperature: 1.000000 Total energy: -543.157709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.157709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.699513 (E_RNA) where: Base-Base interactions energy: -384.765 where: short stacking energy: -148.697 Base-Backbone interact. energy: -0.025 local terms energy: -160.571261 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -540.977706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.977706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.054859 (E_RNA) where: Base-Base interactions energy: -384.198 where: short stacking energy: -148.730 Base-Backbone interact. energy: -0.003 local terms energy: -156.853969 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -515.388741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.388741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.809951 (E_RNA) where: Base-Base interactions energy: -366.437 where: short stacking energy: -141.136 Base-Backbone interact. energy: -0.007 local terms energy: -152.059867 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.693 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -514.593965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.593965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.863617 (E_RNA) where: Base-Base interactions energy: -371.209 where: short stacking energy: -141.307 Base-Backbone interact. energy: -0.245 local terms energy: -143.409369 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -490.844807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.844807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.379787 (E_RNA) where: Base-Base interactions energy: -351.087 where: short stacking energy: -139.957 Base-Backbone interact. energy: 0.865 local terms energy: -141.157267 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -45.073 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: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -508.419268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.419268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.916346 (E_RNA) where: Base-Base interactions energy: -366.338 where: short stacking energy: -142.362 Base-Backbone interact. energy: -0.000 local terms energy: -142.577678 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -461.930183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.930183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.272698 (E_RNA) where: Base-Base interactions energy: -337.538 where: short stacking energy: -126.559 Base-Backbone interact. energy: 0.177 local terms energy: -124.911911 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -34.446 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: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -440.762571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.762571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.980792 (E_RNA) where: Base-Base interactions energy: -317.782 where: short stacking energy: -117.922 Base-Backbone interact. energy: -1.453 local terms energy: -124.575355 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 1.218 (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: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -560.174140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.174140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.417160 (E_RNA) where: Base-Base interactions energy: -405.035 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.056 local terms energy: -155.326403 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -545.814438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.814438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.014771 (E_RNA) where: Base-Base interactions energy: -384.096 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.075 local terms energy: -161.844284 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -541.797834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.797834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.362963 (E_RNA) where: Base-Base interactions energy: -378.289 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.033 local terms energy: -164.040211 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -538.496152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.496152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.777256 (E_RNA) where: Base-Base interactions energy: -374.500 where: short stacking energy: -149.415 Base-Backbone interact. energy: -0.026 local terms energy: -164.251978 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -524.591634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.591634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.858587 (E_RNA) where: Base-Base interactions energy: -369.485 where: short stacking energy: -141.445 Base-Backbone interact. energy: -0.126 local terms energy: -155.394730 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -515.128019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.128019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.700194 (E_RNA) where: Base-Base interactions energy: -372.276 where: short stacking energy: -148.457 Base-Backbone interact. energy: -0.001 local terms energy: -144.005584 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -497.461174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.461174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.306631 (E_RNA) where: Base-Base interactions energy: -352.883 where: short stacking energy: -135.104 Base-Backbone interact. energy: -0.042 local terms energy: -145.381592 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -503.533115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.533115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.719186 (E_RNA) where: Base-Base interactions energy: -368.465 where: short stacking energy: -144.868 Base-Backbone interact. energy: -0.085 local terms energy: -135.168467 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -45.223 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: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -483.046191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.046191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.409323 (E_RNA) where: Base-Base interactions energy: -352.591 where: short stacking energy: -142.526 Base-Backbone interact. energy: -0.006 local terms energy: -130.812824 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -449.878793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.878793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.452143 (E_RNA) where: Base-Base interactions energy: -319.645 where: short stacking energy: -120.289 Base-Backbone interact. energy: -1.293 local terms energy: -131.513649 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 2.573 (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: 120 Temperature: 0.900000 Total energy: -560.959554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.959554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.095601 (E_RNA) where: Base-Base interactions energy: -395.202 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.003 local terms energy: -166.083508 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -550.432890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.432890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.591877 (E_RNA) where: Base-Base interactions energy: -399.380 where: short stacking energy: -155.444 Base-Backbone interact. energy: -0.003 local terms energy: -152.030832 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -542.581189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.581189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.785435 (E_RNA) where: Base-Base interactions energy: -382.384 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.182 local terms energy: -160.219578 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -50.575 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: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -534.450105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.450105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.728409 (E_RNA) where: Base-Base interactions energy: -376.756 where: short stacking energy: -148.903 Base-Backbone interact. energy: 1.652 local terms energy: -159.624432 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -48.749 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: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -523.097528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.097528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.301315 (E_RNA) where: Base-Base interactions energy: -375.780 where: short stacking energy: -142.729 Base-Backbone interact. energy: -0.001 local terms energy: -147.521064 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -508.960353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.960353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.084053 (E_RNA) where: Base-Base interactions energy: -369.461 where: short stacking energy: -140.181 Base-Backbone interact. energy: -0.184 local terms energy: -139.438203 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -44.494 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: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -511.994791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.994791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.347028 (E_RNA) where: Base-Base interactions energy: -355.497 where: short stacking energy: -137.731 Base-Backbone interact. energy: -0.576 local terms energy: -156.273877 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -494.985622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.985622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.636102 (E_RNA) where: Base-Base interactions energy: -355.115 where: short stacking energy: -134.848 Base-Backbone interact. energy: -0.020 local terms energy: -140.500831 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -42.897 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: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -475.332901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.332901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.530678 (E_RNA) where: Base-Base interactions energy: -354.225 where: short stacking energy: -133.839 Base-Backbone interact. energy: -0.045 local terms energy: -121.260866 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -434.829474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.829474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.942431 (E_RNA) where: Base-Base interactions energy: -315.910 where: short stacking energy: -114.019 Base-Backbone interact. energy: -0.195 local terms energy: -120.838370 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -556.053686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.053686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.911721 (E_RNA) where: Base-Base interactions energy: -390.125 where: short stacking energy: -150.569 Base-Backbone interact. energy: -0.001 local terms energy: -167.023306 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -542.181188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.181188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.469782 (E_RNA) where: Base-Base interactions energy: -388.716 where: short stacking energy: -147.956 Base-Backbone interact. energy: -0.001 local terms energy: -153.752492 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -48.399 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: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -538.457273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.457273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.823016 (E_RNA) where: Base-Base interactions energy: -389.777 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.160 local terms energy: -148.886137 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -531.578663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.578663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.811546 (E_RNA) where: Base-Base interactions energy: -375.385 where: short stacking energy: -147.232 Base-Backbone interact. energy: -0.006 local terms energy: -156.420554 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -44.054 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: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -530.888149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.888149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.103298 (E_RNA) where: Base-Base interactions energy: -375.471 where: short stacking energy: -144.627 Base-Backbone interact. energy: -0.129 local terms energy: -155.503010 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -518.542617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.542617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.793131 (E_RNA) where: Base-Base interactions energy: -374.486 where: short stacking energy: -150.340 Base-Backbone interact. energy: -0.341 local terms energy: -144.832873 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -507.360469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.360469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.935922 (E_RNA) where: Base-Base interactions energy: -369.284 where: short stacking energy: -141.209 Base-Backbone interact. energy: -0.016 local terms energy: -138.636027 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -499.483520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.483520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.871797 (E_RNA) where: Base-Base interactions energy: -357.618 where: short stacking energy: -133.232 Base-Backbone interact. energy: -0.119 local terms energy: -142.134910 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -43.597 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: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -497.956433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.956433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.922738 (E_RNA) where: Base-Base interactions energy: -349.653 where: short stacking energy: -134.474 Base-Backbone interact. energy: -0.000 local terms energy: -149.268935 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -418.437341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.437341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.925319 (E_RNA) where: Base-Base interactions energy: -317.155 where: short stacking energy: -118.347 Base-Backbone interact. energy: -1.290 local terms energy: -103.480263 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 3.488 (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: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -554.964056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.964056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.242420 (E_RNA) where: Base-Base interactions energy: -390.438 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.007 local terms energy: -164.797230 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -53.338 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -556.530907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.530907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.766513 (E_RNA) where: Base-Base interactions energy: -393.007 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.061 local terms energy: -163.698123 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -51.976 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: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -553.918307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.918307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.071323 (E_RNA) where: Base-Base interactions energy: -391.456 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.037 local terms energy: -162.578085 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -531.333653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.333653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.517348 (E_RNA) where: Base-Base interactions energy: -383.125 where: short stacking energy: -146.803 Base-Backbone interact. energy: -0.017 local terms energy: -149.324551 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -529.674508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.674508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.871197 (E_RNA) where: Base-Base interactions energy: -379.877 where: short stacking energy: -149.571 Base-Backbone interact. energy: -0.011 local terms energy: -149.983057 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -521.177623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.177623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.417935 (E_RNA) where: Base-Base interactions energy: -374.896 where: short stacking energy: -145.577 Base-Backbone interact. energy: -0.122 local terms energy: -147.511252 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -512.225917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.225917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.400651 (E_RNA) where: Base-Base interactions energy: -375.522 where: short stacking energy: -146.438 Base-Backbone interact. energy: -0.496 local terms energy: -136.383202 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -501.962868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.962868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.168113 (E_RNA) where: Base-Base interactions energy: -369.611 where: short stacking energy: -142.017 Base-Backbone interact. energy: -0.081 local terms energy: -132.475864 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -486.390695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.390695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.658362 (E_RNA) where: Base-Base interactions energy: -358.624 where: short stacking energy: -134.895 Base-Backbone interact. energy: -0.011 local terms energy: -128.022968 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -459.205062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.205062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.930015 (E_RNA) where: Base-Base interactions energy: -328.993 where: short stacking energy: -116.894 Base-Backbone interact. energy: -0.665 local terms energy: -132.271860 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -565.384850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.384850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.499566 (E_RNA) where: Base-Base interactions energy: -399.359 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.041 local terms energy: -166.099735 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -550.975649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.975649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.338613 (E_RNA) where: Base-Base interactions energy: -392.701 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.015 local terms energy: -158.622759 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -50.106 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: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -533.838662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.838662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.237683 (E_RNA) where: Base-Base interactions energy: -383.346 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.068 local terms energy: -150.824261 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -550.366584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.366584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.476187 (E_RNA) where: Base-Base interactions energy: -391.149 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.001 local terms energy: -160.751257 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -528.196911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.196911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.347503 (E_RNA) where: Base-Base interactions energy: -378.945 where: short stacking energy: -144.805 Base-Backbone interact. energy: -0.020 local terms energy: -149.382984 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -49.564 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: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -524.841924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.841924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.070950 (E_RNA) where: Base-Base interactions energy: -380.519 where: short stacking energy: -148.635 Base-Backbone interact. energy: -0.002 local terms energy: -145.398422 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -509.349433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.349433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.697950 (E_RNA) where: Base-Base interactions energy: -366.550 where: short stacking energy: -145.040 Base-Backbone interact. energy: -0.153 local terms energy: -142.994547 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -48.887 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: 123 Temperature: 1.250000 Total energy: -489.546206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.546206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.395654 (E_RNA) where: Base-Base interactions energy: -361.241 where: short stacking energy: -131.441 Base-Backbone interact. energy: -0.095 local terms energy: -129.060453 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -38.780 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: 123 Temperature: 1.300000 Total energy: -482.877241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.877241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.384502 (E_RNA) where: Base-Base interactions energy: -355.305 where: short stacking energy: -136.550 Base-Backbone interact. energy: -0.077 local terms energy: -132.079542 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -458.387443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.387443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.139270 (E_RNA) where: Base-Base interactions energy: -327.510 where: short stacking energy: -121.319 Base-Backbone interact. energy: -0.783 local terms energy: -131.845902 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -556.817366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.817366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.928143 (E_RNA) where: Base-Base interactions energy: -390.362 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.001 local terms energy: -166.565234 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -549.196731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.196731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.538202 (E_RNA) where: Base-Base interactions energy: -389.792 where: short stacking energy: -152.810 Base-Backbone interact. energy: -0.002 local terms energy: -159.744117 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -535.671290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.671290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.733227 (E_RNA) where: Base-Base interactions energy: -383.950 where: short stacking energy: -150.955 Base-Backbone interact. energy: -0.042 local terms energy: -151.741114 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -527.622113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.622113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.830688 (E_RNA) where: Base-Base interactions energy: -377.633 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.009 local terms energy: -150.188233 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -515.048764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.048764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.830142 (E_RNA) where: Base-Base interactions energy: -374.885 where: short stacking energy: -149.962 Base-Backbone interact. energy: -0.001 local terms energy: -140.944188 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -520.361580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.361580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.717943 (E_RNA) where: Base-Base interactions energy: -368.274 where: short stacking energy: -134.864 Base-Backbone interact. energy: -0.001 local terms energy: -152.442454 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -510.585635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.585635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.783992 (E_RNA) where: Base-Base interactions energy: -365.938 where: short stacking energy: -144.764 Base-Backbone interact. energy: -0.050 local terms energy: -144.795655 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -488.230069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.230069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.727583 (E_RNA) where: Base-Base interactions energy: -361.106 where: short stacking energy: -135.624 Base-Backbone interact. energy: -0.009 local terms energy: -127.612719 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -449.546047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.546047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.807937 (E_RNA) where: Base-Base interactions energy: -323.060 where: short stacking energy: -116.365 Base-Backbone interact. energy: -1.927 local terms energy: -125.821178 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -482.235978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.235978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.158102 (E_RNA) where: Base-Base interactions energy: -344.601 where: short stacking energy: -131.624 Base-Backbone interact. energy: -0.015 local terms energy: -139.643319 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -559.818899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.818899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.119549 (E_RNA) where: Base-Base interactions energy: -394.352 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.000 local terms energy: -166.075451 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -542.617809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.617809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.854515 (E_RNA) where: Base-Base interactions energy: -383.926 where: short stacking energy: -145.388 Base-Backbone interact. energy: -0.064 local terms energy: -158.864717 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -535.637703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.637703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.237959 (E_RNA) where: Base-Base interactions energy: -381.835 where: short stacking energy: -150.871 Base-Backbone interact. energy: -0.006 local terms energy: -155.159152 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -538.777763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.777763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.453576 (E_RNA) where: Base-Base interactions energy: -388.409 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.419 local terms energy: -150.625175 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -47.845 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: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -526.004196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.004196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.235708 (E_RNA) where: Base-Base interactions energy: -376.976 where: short stacking energy: -144.647 Base-Backbone interact. energy: -0.041 local terms energy: -149.219163 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -522.406432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.406432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.612506 (E_RNA) where: Base-Base interactions energy: -366.532 where: short stacking energy: -138.898 Base-Backbone interact. energy: -0.003 local terms energy: -156.077931 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -44.062 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: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -498.255420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.255420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.706571 (E_RNA) where: Base-Base interactions energy: -359.388 where: short stacking energy: -132.623 Base-Backbone interact. energy: -0.006 local terms energy: -140.938251 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -447.371690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.371690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.742118 (E_RNA) where: Base-Base interactions energy: -322.536 where: short stacking energy: -127.045 Base-Backbone interact. energy: -0.089 local terms energy: -129.117235 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -38.049 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: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -495.415364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.415364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.962830 (E_RNA) where: Base-Base interactions energy: -355.233 where: short stacking energy: -137.728 Base-Backbone interact. energy: -0.001 local terms energy: -140.887534 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -484.129698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.129698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.198247 (E_RNA) where: Base-Base interactions energy: -355.286 where: short stacking energy: -135.836 Base-Backbone interact. energy: -0.022 local terms energy: -129.890638 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -43.217 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: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -554.949736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.949736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.986541 (E_RNA) where: Base-Base interactions energy: -400.767 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.007 local terms energy: -154.212425 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -552.873455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.873455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.145900 (E_RNA) where: Base-Base interactions energy: -397.208 where: short stacking energy: -150.681 Base-Backbone interact. energy: -0.461 local terms energy: -155.477083 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -46.813 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: 126 Temperature: 1.000000 Total energy: -547.291693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.291693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.397004 (E_RNA) where: Base-Base interactions energy: -387.690 where: short stacking energy: -150.626 Base-Backbone interact. energy: -0.002 local terms energy: -159.704904 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -527.941605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.941605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.233180 (E_RNA) where: Base-Base interactions energy: -373.676 where: short stacking energy: -144.233 Base-Backbone interact. energy: -0.855 local terms energy: -153.957521 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -530.552488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.552488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.552488 (E_RNA) where: Base-Base interactions energy: -378.913 where: short stacking energy: -145.680 Base-Backbone interact. energy: -0.001 local terms energy: -151.638482 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -46.717 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: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -515.560535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.560535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.853614 (E_RNA) where: Base-Base interactions energy: -364.010 where: short stacking energy: -139.885 Base-Backbone interact. energy: -0.064 local terms energy: -151.779348 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -482.020005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.020005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.186875 (E_RNA) where: Base-Base interactions energy: -354.214 where: short stacking energy: -131.377 Base-Backbone interact. energy: 2.302 local terms energy: -131.274491 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -34.311 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: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -507.042824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.042824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.318801 (E_RNA) where: Base-Base interactions energy: -370.041 where: short stacking energy: -140.992 Base-Backbone interact. energy: -0.007 local terms energy: -138.814542 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -480.100070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.100070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.835071 (E_RNA) where: Base-Base interactions energy: -340.327 where: short stacking energy: -129.010 Base-Backbone interact. energy: -0.043 local terms energy: -140.465408 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -499.627222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.627222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.997112 (E_RNA) where: Base-Base interactions energy: -352.712 where: short stacking energy: -143.248 Base-Backbone interact. energy: -0.077 local terms energy: -147.208214 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -552.543492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.543492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.756846 (E_RNA) where: Base-Base interactions energy: -389.183 where: short stacking energy: -150.210 Base-Backbone interact. energy: -0.000 local terms energy: -163.573495 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -544.339682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.339682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.564816 (E_RNA) where: Base-Base interactions energy: -384.147 where: short stacking energy: -145.502 Base-Backbone interact. energy: -0.143 local terms energy: -160.275421 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -537.368212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.368212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.512474 (E_RNA) where: Base-Base interactions energy: -386.350 where: short stacking energy: -149.593 Base-Backbone interact. energy: -0.256 local terms energy: -150.906127 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -526.606826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.606826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.629098 (E_RNA) where: Base-Base interactions energy: -366.137 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.001 local terms energy: -161.782128 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 1.022 (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: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -521.677072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.677072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.098447 (E_RNA) where: Base-Base interactions energy: -374.636 where: short stacking energy: -145.097 Base-Backbone interact. energy: -0.314 local terms energy: -147.147662 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -516.754449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.754449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.320330 (E_RNA) where: Base-Base interactions energy: -371.190 where: short stacking energy: -136.371 Base-Backbone interact. energy: -0.172 local terms energy: -145.958149 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -463.944104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.944104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.363509 (E_RNA) where: Base-Base interactions energy: -342.844 where: short stacking energy: -125.147 Base-Backbone interact. energy: 1.801 local terms energy: -123.320307 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -36.343 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: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -504.778470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.778470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.372392 (E_RNA) where: Base-Base interactions energy: -361.950 where: short stacking energy: -136.687 Base-Backbone interact. energy: -0.146 local terms energy: -143.276029 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -495.053480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.053480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.953652 (E_RNA) where: Base-Base interactions energy: -352.907 where: short stacking energy: -139.817 Base-Backbone interact. energy: -0.004 local terms energy: -144.459779 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.900 (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: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -484.218194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.218194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.600731 (E_RNA) where: Base-Base interactions energy: -350.655 where: short stacking energy: -132.756 Base-Backbone interact. energy: -0.049 local terms energy: -133.896523 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -43.496 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: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -562.801864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.801864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.924641 (E_RNA) where: Base-Base interactions energy: -401.912 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.003 local terms energy: -161.009452 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -549.019155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.019155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.262346 (E_RNA) where: Base-Base interactions energy: -387.381 where: short stacking energy: -151.276 Base-Backbone interact. energy: -0.517 local terms energy: -161.364652 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -45.125 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: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -535.804287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.804287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.016571 (E_RNA) where: Base-Base interactions energy: -377.935 where: short stacking energy: -149.403 Base-Backbone interact. energy: -0.207 local terms energy: -157.874815 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -47.135 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: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -530.241356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.241356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.365316 (E_RNA) where: Base-Base interactions energy: -379.390 where: short stacking energy: -138.664 Base-Backbone interact. energy: -0.127 local terms energy: -150.848867 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -530.415937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.415937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.864822 (E_RNA) where: Base-Base interactions energy: -371.609 where: short stacking energy: -143.176 Base-Backbone interact. energy: -0.020 local terms energy: -159.235443 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -46.058 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: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -513.767737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.767737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.064897 (E_RNA) where: Base-Base interactions energy: -360.091 where: short stacking energy: -140.179 Base-Backbone interact. energy: -0.006 local terms energy: -153.968243 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -505.411704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.411704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.979850 (E_RNA) where: Base-Base interactions energy: -369.530 where: short stacking energy: -138.288 Base-Backbone interact. energy: -0.015 local terms energy: -139.256682 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.822 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -475.109990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.109990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.468030 (E_RNA) where: Base-Base interactions energy: -357.718 where: short stacking energy: -131.314 Base-Backbone interact. energy: -0.359 local terms energy: -117.391505 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -504.184817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.184817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.988658 (E_RNA) where: Base-Base interactions energy: -355.223 where: short stacking energy: -135.305 Base-Backbone interact. energy: 1.193 local terms energy: -150.958752 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -49.810 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: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -476.047527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.047527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.440378 (E_RNA) where: Base-Base interactions energy: -340.483 where: short stacking energy: -130.817 Base-Backbone interact. energy: -0.190 local terms energy: -136.748299 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -547.711444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.711444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.986204 (E_RNA) where: Base-Base interactions energy: -390.058 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.002 local terms energy: -157.925856 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -538.496925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.496925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.823356 (E_RNA) where: Base-Base interactions energy: -378.308 where: short stacking energy: -146.519 Base-Backbone interact. energy: -0.000 local terms energy: -160.515490 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -47.299 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: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -531.687614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.687614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.915604 (E_RNA) where: Base-Base interactions energy: -381.352 where: short stacking energy: -150.593 Base-Backbone interact. energy: -0.199 local terms energy: -150.364549 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -533.078858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.078858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.461120 (E_RNA) where: Base-Base interactions energy: -378.394 where: short stacking energy: -148.588 Base-Backbone interact. energy: -0.003 local terms energy: -155.064251 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -48.410 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: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -527.752186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.752186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.149329 (E_RNA) where: Base-Base interactions energy: -374.767 where: short stacking energy: -149.426 Base-Backbone interact. energy: -0.041 local terms energy: -153.574371 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -509.589339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.589339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.835643 (E_RNA) where: Base-Base interactions energy: -365.177 where: short stacking energy: -138.928 Base-Backbone interact. energy: -0.005 local terms energy: -144.653628 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -515.982763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.982763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.803090 (E_RNA) where: Base-Base interactions energy: -373.348 where: short stacking energy: -145.837 Base-Backbone interact. energy: -0.005 local terms energy: -143.450872 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -45.217 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: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -499.931800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.931800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.270418 (E_RNA) where: Base-Base interactions energy: -360.582 where: short stacking energy: -144.858 Base-Backbone interact. energy: -0.474 local terms energy: -139.214500 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -449.352535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.352535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.522915 (E_RNA) where: Base-Base interactions energy: -324.555 where: short stacking energy: -119.194 Base-Backbone interact. energy: 2.281 local terms energy: -131.249327 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -462.125310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.125310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.371355 (E_RNA) where: Base-Base interactions energy: -343.867 where: short stacking energy: -129.119 Base-Backbone interact. energy: -0.033 local terms energy: -118.471499 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -39.490 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: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -551.059312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.059312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.144278 (E_RNA) where: Base-Base interactions energy: -394.769 where: short stacking energy: -154.451 Base-Backbone interact. energy: -0.008 local terms energy: -156.367771 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -550.940864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.940864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.555274 (E_RNA) where: Base-Base interactions energy: -386.368 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.131 local terms energy: -165.056500 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -544.003696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.003696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.425491 (E_RNA) where: Base-Base interactions energy: -387.387 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.054 local terms energy: -156.984993 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -533.395509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.395509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.472110 (E_RNA) where: Base-Base interactions energy: -384.306 where: short stacking energy: -148.920 Base-Backbone interact. energy: -0.004 local terms energy: -149.161292 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -523.841901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.841901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.969895 (E_RNA) where: Base-Base interactions energy: -376.281 where: short stacking energy: -147.014 Base-Backbone interact. energy: -0.004 local terms energy: -147.684454 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -47.656 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: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -503.362509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.362509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.621605 (E_RNA) where: Base-Base interactions energy: -369.783 where: short stacking energy: -136.958 Base-Backbone interact. energy: -0.190 local terms energy: -133.648915 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -43.139 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: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -498.254189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.254189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.550220 (E_RNA) where: Base-Base interactions energy: -363.958 where: short stacking energy: -136.567 Base-Backbone interact. energy: -0.406 local terms energy: -134.186775 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -518.761840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.761840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.042687 (E_RNA) where: Base-Base interactions energy: -373.771 where: short stacking energy: -143.762 Base-Backbone interact. energy: -0.288 local terms energy: -144.983706 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -52.213 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: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -493.735509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.735509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.744946 (E_RNA) where: Base-Base interactions energy: -351.033 where: short stacking energy: -137.615 Base-Backbone interact. energy: -0.008 local terms energy: -144.615143 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -438.445944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.445944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.372974 (E_RNA) where: Base-Base interactions energy: -311.450 where: short stacking energy: -109.303 Base-Backbone interact. energy: 0.661 local terms energy: -128.583994 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -30.373 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: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -558.709329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.709329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.888565 (E_RNA) where: Base-Base interactions energy: -398.419 where: short stacking energy: -156.515 Base-Backbone interact. energy: -0.124 local terms energy: -160.346353 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -538.915492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.915492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.271348 (E_RNA) where: Base-Base interactions energy: -382.468 where: short stacking energy: -148.376 Base-Backbone interact. energy: -0.007 local terms energy: -158.786506 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -539.164414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.164414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.220222 (E_RNA) where: Base-Base interactions energy: -385.286 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.703 local terms energy: -153.231049 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -551.900866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.900866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.052847 (E_RNA) where: Base-Base interactions energy: -391.412 where: short stacking energy: -156.387 Base-Backbone interact. energy: -0.042 local terms energy: -160.598668 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -536.062332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.062332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.393917 (E_RNA) where: Base-Base interactions energy: -381.390 where: short stacking energy: -148.378 Base-Backbone interact. energy: -0.240 local terms energy: -155.864776 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -511.870990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.870990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.417773 (E_RNA) where: Base-Base interactions energy: -362.179 where: short stacking energy: -141.074 Base-Backbone interact. energy: -0.002 local terms energy: -150.236013 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -490.619736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.619736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.702858 (E_RNA) where: Base-Base interactions energy: -352.049 where: short stacking energy: -127.916 Base-Backbone interact. energy: -0.136 local terms energy: -140.848524 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -504.556455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.556455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.088482 (E_RNA) where: Base-Base interactions energy: -360.241 where: short stacking energy: -142.159 Base-Backbone interact. energy: -0.222 local terms energy: -144.625795 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -493.394277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.394277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.681967 (E_RNA) where: Base-Base interactions energy: -351.666 where: short stacking energy: -129.419 Base-Backbone interact. energy: -1.125 local terms energy: -140.891168 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -444.191311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.191311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.932722 (E_RNA) where: Base-Base interactions energy: -327.288 where: short stacking energy: -110.510 Base-Backbone interact. energy: 0.157 local terms energy: -117.802274 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -31.143 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: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -564.417926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.417926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.602198 (E_RNA) where: Base-Base interactions energy: -388.202 where: short stacking energy: -156.901 Base-Backbone interact. energy: 0.993 local terms energy: -177.392388 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -51.273 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: 132 Temperature: 0.950000 Total energy: -547.667302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.667302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.811587 (E_RNA) where: Base-Base interactions energy: -384.753 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.127 local terms energy: -162.931457 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -48.981 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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -533.490112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.490112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.690362 (E_RNA) where: Base-Base interactions energy: -385.889 where: short stacking energy: -150.815 Base-Backbone interact. energy: -0.243 local terms energy: -147.794305 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 0.200 (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: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -529.620717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.620717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.210512 (E_RNA) where: Base-Base interactions energy: -381.457 where: short stacking energy: -148.887 Base-Backbone interact. energy: -0.576 local terms energy: -148.177963 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -45.575 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: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -514.331887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.331887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.246953 (E_RNA) where: Base-Base interactions energy: -366.314 where: short stacking energy: -137.854 Base-Backbone interact. energy: -0.116 local terms energy: -148.817073 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -516.438252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.438252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.849214 (E_RNA) where: Base-Base interactions energy: -378.082 where: short stacking energy: -148.216 Base-Backbone interact. energy: 2.629 local terms energy: -141.760127 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -489.277447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.277447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.795758 (E_RNA) where: Base-Base interactions energy: -364.825 where: short stacking energy: -137.476 Base-Backbone interact. energy: -0.012 local terms energy: -124.959533 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -42.783 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: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -497.993968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.993968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.115897 (E_RNA) where: Base-Base interactions energy: -356.498 where: short stacking energy: -138.943 Base-Backbone interact. energy: -0.505 local terms energy: -141.112784 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -45.014 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: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -497.559195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.559195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.810815 (E_RNA) where: Base-Base interactions energy: -353.550 where: short stacking energy: -131.264 Base-Backbone interact. energy: -0.232 local terms energy: -144.028299 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -44.388 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: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -428.315063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.315063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.894161 (E_RNA) where: Base-Base interactions energy: -326.426 where: short stacking energy: -127.376 Base-Backbone interact. energy: 2.344 local terms energy: -107.812018 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -561.228765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.228765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.450608 (E_RNA) where: Base-Base interactions energy: -388.648 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.088 local terms energy: -172.714638 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -544.514259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.514259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.731003 (E_RNA) where: Base-Base interactions energy: -381.052 where: short stacking energy: -146.854 Base-Backbone interact. energy: 1.005 local terms energy: -164.683884 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -540.175013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.175013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.745648 (E_RNA) where: Base-Base interactions energy: -383.480 where: short stacking energy: -152.671 Base-Backbone interact. energy: -0.334 local terms energy: -156.931805 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -531.495851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.495851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.664631 (E_RNA) where: Base-Base interactions energy: -373.663 where: short stacking energy: -138.851 Base-Backbone interact. energy: 0.466 local terms energy: -158.467608 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -528.085645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.085645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.325515 (E_RNA) where: Base-Base interactions energy: -382.582 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.006 local terms energy: -145.737044 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -514.884153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.884153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.263266 (E_RNA) where: Base-Base interactions energy: -368.069 where: short stacking energy: -137.072 Base-Backbone interact. energy: 0.007 local terms energy: -147.839644 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -499.302721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.302721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.975160 (E_RNA) where: Base-Base interactions energy: -357.917 where: short stacking energy: -139.898 Base-Backbone interact. energy: -0.463 local terms energy: -141.594725 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -41.119 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: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -497.560900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.560900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.079517 (E_RNA) where: Base-Base interactions energy: -359.722 where: short stacking energy: -133.707 Base-Backbone interact. energy: -0.039 local terms energy: -138.317908 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -479.875460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.875460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.265785 (E_RNA) where: Base-Base interactions energy: -345.703 where: short stacking energy: -125.621 Base-Backbone interact. energy: -0.677 local terms energy: -133.886638 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -429.264382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.264382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.888396 (E_RNA) where: Base-Base interactions energy: -320.204 where: short stacking energy: -118.169 Base-Backbone interact. energy: 1.585 local terms energy: -112.268977 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -552.228653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.228653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.561839 (E_RNA) where: Base-Base interactions energy: -391.934 where: short stacking energy: -157.802 Base-Backbone interact. energy: -0.014 local terms energy: -161.214699 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -553.358212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.358212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.740103 (E_RNA) where: Base-Base interactions energy: -396.177 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.001 local terms energy: -157.561999 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -538.036640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.036640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.466369 (E_RNA) where: Base-Base interactions energy: -382.506 where: short stacking energy: -146.473 Base-Backbone interact. energy: -0.012 local terms energy: -156.150445 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -531.959948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.959948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.294679 (E_RNA) where: Base-Base interactions energy: -382.908 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.017 local terms energy: -149.370540 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -47.048 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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -506.631144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.631144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.978180 (E_RNA) where: Base-Base interactions energy: -362.455 where: short stacking energy: -139.056 Base-Backbone interact. energy: -0.040 local terms energy: -144.483264 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -518.289644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.289644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.570368 (E_RNA) where: Base-Base interactions energy: -364.343 where: short stacking energy: -141.622 Base-Backbone interact. energy: -0.001 local terms energy: -154.403927 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -499.238496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.238496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.395736 (E_RNA) where: Base-Base interactions energy: -373.444 where: short stacking energy: -140.434 Base-Backbone interact. energy: -0.414 local terms energy: -125.538175 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -46.653 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: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -493.942653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.942653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.385117 (E_RNA) where: Base-Base interactions energy: -352.698 where: short stacking energy: -133.395 Base-Backbone interact. energy: -0.044 local terms energy: -141.642736 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -45.116 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: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -474.157300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.157300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.652734 (E_RNA) where: Base-Base interactions energy: -339.918 where: short stacking energy: -127.347 Base-Backbone interact. energy: -0.080 local terms energy: -134.654553 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -40.792 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: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -430.122969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.122969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.906788 (E_RNA) where: Base-Base interactions energy: -310.363 where: short stacking energy: -112.403 Base-Backbone interact. energy: 1.571 local terms energy: -125.113905 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -547.361011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.361011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.566369 (E_RNA) where: Base-Base interactions energy: -387.738 where: short stacking energy: -150.821 Base-Backbone interact. energy: -0.009 local terms energy: -159.818857 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -547.104360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.104360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.537991 (E_RNA) where: Base-Base interactions energy: -383.733 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.013 local terms energy: -163.792651 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -546.317317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.317317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.605780 (E_RNA) where: Base-Base interactions energy: -388.415 where: short stacking energy: -147.114 Base-Backbone interact. energy: -0.002 local terms energy: -158.188722 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -530.342272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.342272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.463490 (E_RNA) where: Base-Base interactions energy: -368.471 where: short stacking energy: -141.255 Base-Backbone interact. energy: -0.000 local terms energy: -161.992394 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -535.220656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.220656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.553895 (E_RNA) where: Base-Base interactions energy: -380.712 where: short stacking energy: -147.881 Base-Backbone interact. energy: -0.221 local terms energy: -154.620151 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -46.369 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: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -521.747245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.747245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.868106 (E_RNA) where: Base-Base interactions energy: -374.882 where: short stacking energy: -146.836 Base-Backbone interact. energy: -0.004 local terms energy: -147.667283 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -511.586154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.586154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.769984 (E_RNA) where: Base-Base interactions energy: -373.679 where: short stacking energy: -143.227 Base-Backbone interact. energy: -0.015 local terms energy: -138.076127 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -482.107818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.107818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.462517 (E_RNA) where: Base-Base interactions energy: -346.622 where: short stacking energy: -136.306 Base-Backbone interact. energy: -0.075 local terms energy: -136.765729 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -508.805093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.805093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.019637 (E_RNA) where: Base-Base interactions energy: -364.060 where: short stacking energy: -140.397 Base-Backbone interact. energy: -0.008 local terms energy: -144.951420 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -427.542436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.542436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.095759 (E_RNA) where: Base-Base interactions energy: -327.488 where: short stacking energy: -126.794 Base-Backbone interact. energy: -0.352 local terms energy: -103.256187 where: bonds (distance) C4'-P energy: -5.670 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 3.553 (S_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: 136 Temperature: 0.900000 Total energy: -546.220225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.220225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.324265 (E_RNA) where: Base-Base interactions energy: -390.753 where: short stacking energy: -151.762 Base-Backbone interact. energy: -0.006 local terms energy: -155.565751 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -547.843804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.843804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.093023 (E_RNA) where: Base-Base interactions energy: -387.645 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.003 local terms energy: -160.445475 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -546.130353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.130353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.380459 (E_RNA) where: Base-Base interactions energy: -387.532 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.001 local terms energy: -158.848029 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -528.269169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.269169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.540428 (E_RNA) where: Base-Base interactions energy: -373.423 where: short stacking energy: -144.294 Base-Backbone interact. energy: -0.008 local terms energy: -155.109939 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -49.177 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -529.649728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.649728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.743087 (E_RNA) where: Base-Base interactions energy: -379.820 where: short stacking energy: -145.151 Base-Backbone interact. energy: -0.003 local terms energy: -149.920294 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -531.538421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.538421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.817418 (E_RNA) where: Base-Base interactions energy: -373.652 where: short stacking energy: -143.317 Base-Backbone interact. energy: -0.001 local terms energy: -158.164296 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -498.950973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.950973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.177949 (E_RNA) where: Base-Base interactions energy: -363.408 where: short stacking energy: -140.342 Base-Backbone interact. energy: -0.030 local terms energy: -135.740004 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -41.873 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: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -480.382524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.382524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.927978 (E_RNA) where: Base-Base interactions energy: -350.297 where: short stacking energy: -134.216 Base-Backbone interact. energy: -0.002 local terms energy: -130.629446 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -498.463492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.463492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.733721 (E_RNA) where: Base-Base interactions energy: -356.077 where: short stacking energy: -136.125 Base-Backbone interact. energy: -0.019 local terms energy: -142.637865 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -419.424989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.424989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.958010 (E_RNA) where: Base-Base interactions energy: -307.667 where: short stacking energy: -109.519 Base-Backbone interact. energy: -0.296 local terms energy: -119.451545 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 7.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -548.300410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.300410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.496658 (E_RNA) where: Base-Base interactions energy: -391.919 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.014 local terms energy: -156.563998 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -545.040018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.040018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.438060 (E_RNA) where: Base-Base interactions energy: -386.001 where: short stacking energy: -149.361 Base-Backbone interact. energy: -0.008 local terms energy: -159.428338 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -46.933 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: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -540.968973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.968973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.313187 (E_RNA) where: Base-Base interactions energy: -386.221 where: short stacking energy: -152.187 Base-Backbone interact. energy: -0.001 local terms energy: -155.090795 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -533.230808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.230808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.411040 (E_RNA) where: Base-Base interactions energy: -385.886 where: short stacking energy: -150.995 Base-Backbone interact. energy: -0.084 local terms energy: -147.441477 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -48.622 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: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -512.232354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.232354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.443446 (E_RNA) where: Base-Base interactions energy: -369.462 where: short stacking energy: -142.887 Base-Backbone interact. energy: -0.118 local terms energy: -142.863348 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -513.740930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.740930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.060542 (E_RNA) where: Base-Base interactions energy: -360.046 where: short stacking energy: -139.602 Base-Backbone interact. energy: -0.001 local terms energy: -154.013816 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -496.003964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.003964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.458104 (E_RNA) where: Base-Base interactions energy: -364.991 where: short stacking energy: -138.158 Base-Backbone interact. energy: -0.003 local terms energy: -131.464305 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -43.121 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: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -493.128183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.128183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.592397 (E_RNA) where: Base-Base interactions energy: -357.428 where: short stacking energy: -131.764 Base-Backbone interact. energy: -0.072 local terms energy: -136.091969 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -494.619142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.619142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.336631 (E_RNA) where: Base-Base interactions energy: -358.743 where: short stacking energy: -140.094 Base-Backbone interact. energy: -0.001 local terms energy: -136.592794 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -440.649919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.649919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.712693 (E_RNA) where: Base-Base interactions energy: -322.841 where: short stacking energy: -119.831 Base-Backbone interact. energy: 0.930 local terms energy: -124.217107 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 5.063 (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: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -549.551965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.551965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.740887 (E_RNA) where: Base-Base interactions energy: -396.559 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.002 local terms energy: -153.180225 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -548.640827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.640827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.796783 (E_RNA) where: Base-Base interactions energy: -390.114 where: short stacking energy: -148.879 Base-Backbone interact. energy: -0.318 local terms energy: -158.364265 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -543.330801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.330801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.701322 (E_RNA) where: Base-Base interactions energy: -385.711 where: short stacking energy: -154.428 Base-Backbone interact. energy: -0.067 local terms energy: -157.923741 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -539.747487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.747487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.687589 (E_RNA) where: Base-Base interactions energy: -377.660 where: short stacking energy: -150.118 Base-Backbone interact. energy: -0.004 local terms energy: -163.118073 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.940 (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: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -534.532507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.532507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.939765 (E_RNA) where: Base-Base interactions energy: -380.761 where: short stacking energy: -149.517 Base-Backbone interact. energy: -0.007 local terms energy: -154.171691 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -515.192410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.192410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.341153 (E_RNA) where: Base-Base interactions energy: -383.883 where: short stacking energy: -146.864 Base-Backbone interact. energy: -0.001 local terms energy: -131.457143 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -498.777148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.777148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.863002 (E_RNA) where: Base-Base interactions energy: -359.868 where: short stacking energy: -137.423 Base-Backbone interact. energy: -0.006 local terms energy: -139.988951 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -483.909494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.909494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.252072 (E_RNA) where: Base-Base interactions energy: -349.500 where: short stacking energy: -133.102 Base-Backbone interact. energy: -0.305 local terms energy: -134.446858 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -43.673 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: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -440.239136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.239136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.868798 (E_RNA) where: Base-Base interactions energy: -312.772 where: short stacking energy: -124.747 Base-Backbone interact. energy: -2.139 local terms energy: -130.902845 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -453.895148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.895148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.470672 (E_RNA) where: Base-Base interactions energy: -336.681 where: short stacking energy: -122.401 Base-Backbone interact. energy: -0.131 local terms energy: -117.658615 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -33.576 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: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -560.431624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.431624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.785283 (E_RNA) where: Base-Base interactions energy: -392.711 where: short stacking energy: -154.261 Base-Backbone interact. energy: -0.042 local terms energy: -168.032882 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -556.991027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.991027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.150004 (E_RNA) where: Base-Base interactions energy: -398.149 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.001 local terms energy: -159.000890 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -47.342 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: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -545.675871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.675871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.997711 (E_RNA) where: Base-Base interactions energy: -386.719 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.006 local terms energy: -161.614695 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -553.491859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.491859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.770424 (E_RNA) where: Base-Base interactions energy: -393.255 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.293 local terms energy: -160.223198 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.613 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: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -524.502845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.502845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.656458 (E_RNA) where: Base-Base interactions energy: -382.550 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.187 local terms energy: -142.182528 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -515.060248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.060248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.103780 (E_RNA) where: Base-Base interactions energy: -365.400 where: short stacking energy: -145.704 Base-Backbone interact. energy: -0.014 local terms energy: -150.803484 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -497.263437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.263437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.441606 (E_RNA) where: Base-Base interactions energy: -363.996 where: short stacking energy: -140.134 Base-Backbone interact. energy: -0.006 local terms energy: -133.439024 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -488.969913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.969913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.685121 (E_RNA) where: Base-Base interactions energy: -341.311 where: short stacking energy: -131.197 Base-Backbone interact. energy: -0.004 local terms energy: -148.370182 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -447.926736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.926736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.094237 (E_RNA) where: Base-Base interactions energy: -321.755 where: short stacking energy: -120.117 Base-Backbone interact. energy: 0.382 local terms energy: -130.721523 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -450.876249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.876249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.851808 (E_RNA) where: Base-Base interactions energy: -329.673 where: short stacking energy: -122.464 Base-Backbone interact. energy: -0.046 local terms energy: -122.132684 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -38.630 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: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -559.407696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.407696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.753800 (E_RNA) where: Base-Base interactions energy: -399.023 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.634 local terms energy: -160.097300 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -546.358948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.358948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.608924 (E_RNA) where: Base-Base interactions energy: -382.008 where: short stacking energy: -150.903 Base-Backbone interact. energy: -0.001 local terms energy: -164.599363 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -539.497777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.497777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.019111 (E_RNA) where: Base-Base interactions energy: -378.032 where: short stacking energy: -148.386 Base-Backbone interact. energy: -0.007 local terms energy: -161.980203 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -49.869 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: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -552.327886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.327886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.568021 (E_RNA) where: Base-Base interactions energy: -388.929 where: short stacking energy: -152.937 Base-Backbone interact. energy: -0.001 local terms energy: -163.637524 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -51.249 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: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -510.126172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.126172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.253465 (E_RNA) where: Base-Base interactions energy: -361.940 where: short stacking energy: -139.726 Base-Backbone interact. energy: -0.002 local terms energy: -148.621388 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -508.161431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.161431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.596600 (E_RNA) where: Base-Base interactions energy: -368.317 where: short stacking energy: -146.320 Base-Backbone interact. energy: -0.022 local terms energy: -140.258274 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -502.590198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.590198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.916481 (E_RNA) where: Base-Base interactions energy: -358.085 where: short stacking energy: -136.173 Base-Backbone interact. energy: -0.091 local terms energy: -144.933847 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -523.064936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.064936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.351827 (E_RNA) where: Base-Base interactions energy: -370.292 where: short stacking energy: -146.093 Base-Backbone interact. energy: -0.483 local terms energy: -152.576468 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -462.216219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.216219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.388977 (E_RNA) where: Base-Base interactions energy: -336.343 where: short stacking energy: -120.498 Base-Backbone interact. energy: -0.053 local terms energy: -125.993103 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -438.971383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.971383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.092258 (E_RNA) where: Base-Base interactions energy: -313.270 where: short stacking energy: -110.872 Base-Backbone interact. energy: -0.157 local terms energy: -129.659503 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -551.028570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.028570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.352223 (E_RNA) where: Base-Base interactions energy: -389.672 where: short stacking energy: -152.039 Base-Backbone interact. energy: -0.042 local terms energy: -161.637466 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -540.996086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.996086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.211148 (E_RNA) where: Base-Base interactions energy: -378.234 where: short stacking energy: -151.727 Base-Backbone interact. energy: -0.045 local terms energy: -162.932563 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -543.175316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.175316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.729166 (E_RNA) where: Base-Base interactions energy: -391.207 where: short stacking energy: -156.473 Base-Backbone interact. energy: -0.013 local terms energy: -152.508220 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -534.732144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.732144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.955639 (E_RNA) where: Base-Base interactions energy: -381.886 where: short stacking energy: -141.260 Base-Backbone interact. energy: -0.003 local terms energy: -153.066051 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -525.271847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.271847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.330254 (E_RNA) where: Base-Base interactions energy: -382.688 where: short stacking energy: -144.457 Base-Backbone interact. energy: -0.240 local terms energy: -142.402818 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -45.184 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: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -514.424656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.424656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.748768 (E_RNA) where: Base-Base interactions energy: -370.669 where: short stacking energy: -142.919 Base-Backbone interact. energy: -0.006 local terms energy: -145.332111 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -499.422900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.422900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.407790 (E_RNA) where: Base-Base interactions energy: -365.642 where: short stacking energy: -142.441 Base-Backbone interact. energy: 0.655 local terms energy: -135.421558 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -501.891898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.891898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.339704 (E_RNA) where: Base-Base interactions energy: -370.476 where: short stacking energy: -147.851 Base-Backbone interact. energy: -0.003 local terms energy: -131.861089 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -446.642050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.642050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.374505 (E_RNA) where: Base-Base interactions energy: -318.012 where: short stacking energy: -117.868 Base-Backbone interact. energy: -0.076 local terms energy: -129.286769 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -37.185 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: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -438.695190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.695190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.507223 (E_RNA) where: Base-Base interactions energy: -312.280 where: short stacking energy: -109.145 Base-Backbone interact. energy: -0.878 local terms energy: -132.869166 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.520 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -546.470647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.470647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.760800 (E_RNA) where: Base-Base interactions energy: -384.855 where: short stacking energy: -150.332 Base-Backbone interact. energy: -0.044 local terms energy: -161.882583 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -542.496158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.496158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.125250 (E_RNA) where: Base-Base interactions energy: -388.726 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.326 local terms energy: -154.073662 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -46.976 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: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -540.411677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.411677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.567098 (E_RNA) where: Base-Base interactions energy: -381.233 where: short stacking energy: -150.176 Base-Backbone interact. energy: -0.013 local terms energy: -159.321434 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -527.201946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.201946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.929791 (E_RNA) where: Base-Base interactions energy: -367.563 where: short stacking energy: -144.097 Base-Backbone interact. energy: -0.001 local terms energy: -160.365679 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -527.688997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.688997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.170295 (E_RNA) where: Base-Base interactions energy: -377.509 where: short stacking energy: -144.290 Base-Backbone interact. energy: -0.079 local terms energy: -150.582198 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -514.924284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.924284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.021556 (E_RNA) where: Base-Base interactions energy: -368.109 where: short stacking energy: -143.450 Base-Backbone interact. energy: -0.025 local terms energy: -147.781823 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -504.235448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.235448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.621881 (E_RNA) where: Base-Base interactions energy: -359.976 where: short stacking energy: -137.446 Base-Backbone interact. energy: -0.004 local terms energy: -144.642334 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -495.244006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.244006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.345659 (E_RNA) where: Base-Base interactions energy: -359.480 where: short stacking energy: -132.489 Base-Backbone interact. energy: -0.160 local terms energy: -135.705938 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -450.451673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.451673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.904095 (E_RNA) where: Base-Base interactions energy: -323.026 where: short stacking energy: -113.805 Base-Backbone interact. energy: -1.764 local terms energy: -126.114782 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -427.334129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.334129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.043412 (E_RNA) where: Base-Base interactions energy: -333.316 where: short stacking energy: -120.662 Base-Backbone interact. energy: 1.211 local terms energy: -96.938682 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -556.422352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.422352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.731920 (E_RNA) where: Base-Base interactions energy: -386.625 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.002 local terms energy: -170.105021 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -550.215808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.215808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.593833 (E_RNA) where: Base-Base interactions energy: -388.709 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.001 local terms energy: -161.884574 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -536.871862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.871862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.024310 (E_RNA) where: Base-Base interactions energy: -377.689 where: short stacking energy: -140.720 Base-Backbone interact. energy: -0.827 local terms energy: -158.507813 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -538.120893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.120893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.507669 (E_RNA) where: Base-Base interactions energy: -376.161 where: short stacking energy: -149.358 Base-Backbone interact. energy: -0.043 local terms energy: -162.303760 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -48.991 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: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -521.713098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.713098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.041647 (E_RNA) where: Base-Base interactions energy: -374.009 where: short stacking energy: -146.332 Base-Backbone interact. energy: -0.306 local terms energy: -147.727256 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -513.366704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.366704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.541441 (E_RNA) where: Base-Base interactions energy: -373.692 where: short stacking energy: -141.513 Base-Backbone interact. energy: -0.003 local terms energy: -139.846421 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -44.749 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: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -512.994085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.994085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.280974 (E_RNA) where: Base-Base interactions energy: -370.441 where: short stacking energy: -145.332 Base-Backbone interact. energy: -0.422 local terms energy: -149.571492 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -450.742631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.742631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.763367 (E_RNA) where: Base-Base interactions energy: -323.320 where: short stacking energy: -122.458 Base-Backbone interact. energy: -0.962 local terms energy: -129.082824 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -489.421700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.421700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.798027 (E_RNA) where: Base-Base interactions energy: -361.248 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.001 local terms energy: -128.548402 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -440.698431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.698431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.127434 (E_RNA) where: Base-Base interactions energy: -315.303 where: short stacking energy: -116.991 Base-Backbone interact. energy: -0.223 local terms energy: -126.602129 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -544.872991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.872991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.115955 (E_RNA) where: Base-Base interactions energy: -386.266 where: short stacking energy: -153.207 Base-Backbone interact. energy: -0.218 local terms energy: -158.631477 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -549.900973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.900973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.081022 (E_RNA) where: Base-Base interactions energy: -383.899 where: short stacking energy: -153.250 Base-Backbone interact. energy: -0.007 local terms energy: -166.175232 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -541.257680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.257680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.336120 (E_RNA) where: Base-Base interactions energy: -383.294 where: short stacking energy: -152.553 Base-Backbone interact. energy: -0.058 local terms energy: -157.984074 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -539.140082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.140082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.404096 (E_RNA) where: Base-Base interactions energy: -378.243 where: short stacking energy: -148.537 Base-Backbone interact. energy: -0.005 local terms energy: -161.228352 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -523.035245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.035245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.380614 (E_RNA) where: Base-Base interactions energy: -377.928 where: short stacking energy: -142.333 Base-Backbone interact. energy: -0.153 local terms energy: -145.300040 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -516.768614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.768614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.109177 (E_RNA) where: Base-Base interactions energy: -373.462 where: short stacking energy: -143.100 Base-Backbone interact. energy: -0.026 local terms energy: -143.792997 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.341 (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: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -457.397936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.397936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.145086 (E_RNA) where: Base-Base interactions energy: -335.404 where: short stacking energy: -120.072 Base-Backbone interact. energy: 0.767 local terms energy: -124.507738 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 1.747 (S_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: 144 Temperature: 1.250000 Total energy: -508.455884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.455884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.091118 (E_RNA) where: Base-Base interactions energy: -369.374 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.022 local terms energy: -140.373266 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -444.971528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.971528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.263986 (E_RNA) where: Base-Base interactions energy: -314.607 where: short stacking energy: -114.836 Base-Backbone interact. energy: -0.138 local terms energy: -132.518438 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -489.172513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.172513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.716993 (E_RNA) where: Base-Base interactions energy: -359.187 where: short stacking energy: -136.494 Base-Backbone interact. energy: -0.010 local terms energy: -130.520797 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -556.671605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.671605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.916848 (E_RNA) where: Base-Base interactions energy: -392.308 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.864 local terms energy: -163.744847 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -48.613 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: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -556.168809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.168809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.330777 (E_RNA) where: Base-Base interactions energy: -392.088 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.001 local terms energy: -164.241607 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -537.342344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.342344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.550050 (E_RNA) where: Base-Base interactions energy: -379.932 where: short stacking energy: -146.146 Base-Backbone interact. energy: -0.008 local terms energy: -157.610481 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -527.993265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.993265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.353920 (E_RNA) where: Base-Base interactions energy: -380.187 where: short stacking energy: -144.939 Base-Backbone interact. energy: -0.015 local terms energy: -148.460777 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -526.507272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.507272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.783660 (E_RNA) where: Base-Base interactions energy: -380.487 where: short stacking energy: -144.826 Base-Backbone interact. energy: -0.003 local terms energy: -148.090661 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -511.222089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.222089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.519986 (E_RNA) where: Base-Base interactions energy: -368.109 where: short stacking energy: -145.132 Base-Backbone interact. energy: -0.032 local terms energy: -144.309833 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -477.635131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.635131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.604034 (E_RNA) where: Base-Base interactions energy: -344.422 where: short stacking energy: -129.827 Base-Backbone interact. energy: -1.123 local terms energy: -133.059629 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -35.375 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: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -486.487011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.487011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.161159 (E_RNA) where: Base-Base interactions energy: -346.210 where: short stacking energy: -131.944 Base-Backbone interact. energy: -0.133 local terms energy: -141.334862 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -455.953862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.953862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.083664 (E_RNA) where: Base-Base interactions energy: -327.685 where: short stacking energy: -126.422 Base-Backbone interact. energy: -0.025 local terms energy: -131.374097 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -486.597431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.597431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.820948 (E_RNA) where: Base-Base interactions energy: -346.989 where: short stacking energy: -129.328 Base-Backbone interact. energy: -0.010 local terms energy: -139.822479 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -42.645 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: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -560.103908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.103908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.295553 (E_RNA) where: Base-Base interactions energy: -398.964 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.001 local terms energy: -161.330235 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -51.220 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: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -543.984750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.984750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.217085 (E_RNA) where: Base-Base interactions energy: -381.427 where: short stacking energy: -141.536 Base-Backbone interact. energy: -0.002 local terms energy: -163.409823 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -536.564927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.564927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.784817 (E_RNA) where: Base-Base interactions energy: -387.301 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.002 local terms energy: -149.482350 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -533.267160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.267160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.364200 (E_RNA) where: Base-Base interactions energy: -385.800 where: short stacking energy: -150.280 Base-Backbone interact. energy: -0.001 local terms energy: -149.870342 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -522.759677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.759677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.910969 (E_RNA) where: Base-Base interactions energy: -383.254 where: short stacking energy: -151.153 Base-Backbone interact. energy: -0.011 local terms energy: -140.075852 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -514.635906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.635906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.962072 (E_RNA) where: Base-Base interactions energy: -367.277 where: short stacking energy: -142.264 Base-Backbone interact. energy: -0.329 local terms energy: -147.356853 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -507.756156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.756156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.326328 (E_RNA) where: Base-Base interactions energy: -356.182 where: short stacking energy: -137.452 Base-Backbone interact. energy: -0.197 local terms energy: -152.111634 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -459.136564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.136564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.770510 (E_RNA) where: Base-Base interactions energy: -323.751 where: short stacking energy: -119.997 Base-Backbone interact. energy: 0.200 local terms energy: -137.403319 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -496.371259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.371259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.859769 (E_RNA) where: Base-Base interactions energy: -356.598 where: short stacking energy: -137.637 Base-Backbone interact. energy: -0.084 local terms energy: -140.177672 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -450.507728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.507728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.877506 (E_RNA) where: Base-Base interactions energy: -327.207 where: short stacking energy: -121.691 Base-Backbone interact. energy: -0.239 local terms energy: -124.431740 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -554.938252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.938252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.235947 (E_RNA) where: Base-Base interactions energy: -393.906 where: short stacking energy: -159.396 Base-Backbone interact. energy: -0.123 local terms energy: -162.148259 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -550.551908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.551908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.780140 (E_RNA) where: Base-Base interactions energy: -384.408 where: short stacking energy: -152.926 Base-Backbone interact. energy: -0.002 local terms energy: -166.369672 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -540.253928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.253928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.488756 (E_RNA) where: Base-Base interactions energy: -389.054 where: short stacking energy: -148.562 Base-Backbone interact. energy: -0.001 local terms energy: -152.886644 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -520.515909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.515909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.933328 (E_RNA) where: Base-Base interactions energy: -370.120 where: short stacking energy: -143.009 Base-Backbone interact. energy: 0.136 local terms energy: -150.949652 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -516.104718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.104718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.403931 (E_RNA) where: Base-Base interactions energy: -377.658 where: short stacking energy: -147.162 Base-Backbone interact. energy: 0.656 local terms energy: -140.536500 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -516.968871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.968871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.557057 (E_RNA) where: Base-Base interactions energy: -370.638 where: short stacking energy: -148.692 Base-Backbone interact. energy: -0.002 local terms energy: -146.916537 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -45.303 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: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -504.316044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.316044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.505645 (E_RNA) where: Base-Base interactions energy: -371.551 where: short stacking energy: -145.227 Base-Backbone interact. energy: -0.296 local terms energy: -132.813526 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -498.186012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.186012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.317340 (E_RNA) where: Base-Base interactions energy: -352.496 where: short stacking energy: -138.204 Base-Backbone interact. energy: -0.594 local terms energy: -145.404708 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -448.638355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.638355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.369811 (E_RNA) where: Base-Base interactions energy: -326.601 where: short stacking energy: -120.803 Base-Backbone interact. energy: 2.603 local terms energy: -126.517280 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -450.727995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.727995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.641245 (E_RNA) where: Base-Base interactions energy: -333.609 where: short stacking energy: -123.105 Base-Backbone interact. energy: -0.054 local terms energy: -117.978567 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -551.226057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.226057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.490479 (E_RNA) where: Base-Base interactions energy: -396.081 where: short stacking energy: -156.031 Base-Backbone interact. energy: -0.113 local terms energy: -155.296992 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -550.121553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.121553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.218374 (E_RNA) where: Base-Base interactions energy: -389.220 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.001 local terms energy: -160.996660 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -542.143197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.143197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.254262 (E_RNA) where: Base-Base interactions energy: -383.166 where: short stacking energy: -148.074 Base-Backbone interact. energy: -0.141 local terms energy: -158.947887 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -45.292 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: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -521.272946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.272946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.371613 (E_RNA) where: Base-Base interactions energy: -382.344 where: short stacking energy: -146.696 Base-Backbone interact. energy: -0.002 local terms energy: -139.025756 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -42.305 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: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -529.618954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.618954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.210591 (E_RNA) where: Base-Base interactions energy: -377.726 where: short stacking energy: -152.872 Base-Backbone interact. energy: -0.005 local terms energy: -153.522598 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -512.368891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.368891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.307159 (E_RNA) where: Base-Base interactions energy: -367.659 where: short stacking energy: -149.923 Base-Backbone interact. energy: -0.008 local terms energy: -146.213376 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.938 (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: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -505.814161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.814161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.291308 (E_RNA) where: Base-Base interactions energy: -359.534 where: short stacking energy: -134.361 Base-Backbone interact. energy: -0.128 local terms energy: -146.996428 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -492.672936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.672936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.007055 (E_RNA) where: Base-Base interactions energy: -364.930 where: short stacking energy: -136.443 Base-Backbone interact. energy: -0.003 local terms energy: -128.074105 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -44.085 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: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -450.797536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.797536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.190980 (E_RNA) where: Base-Base interactions energy: -342.559 where: short stacking energy: -127.380 Base-Backbone interact. energy: 0.368 local terms energy: -109.000175 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -36.225 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: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -438.750044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.750044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.924916 (E_RNA) where: Base-Base interactions energy: -329.361 where: short stacking energy: -117.636 Base-Backbone interact. energy: -0.010 local terms energy: -112.555228 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -553.616384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.616384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.749461 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.245 local terms energy: -153.121663 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -47.749 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: 149 Temperature: 0.950000 Total energy: -549.603085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.603085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.107186 (E_RNA) where: Base-Base interactions energy: -385.811 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.009 local terms energy: -164.286723 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -48.211 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: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -543.230330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.230330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.485862 (E_RNA) where: Base-Base interactions energy: -388.252 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.028 local terms energy: -155.205730 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -523.788445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.788445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.079384 (E_RNA) where: Base-Base interactions energy: -380.922 where: short stacking energy: -141.559 Base-Backbone interact. energy: -0.002 local terms energy: -143.155125 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -516.365507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.365507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.594159 (E_RNA) where: Base-Base interactions energy: -363.542 where: short stacking energy: -138.365 Base-Backbone interact. energy: -0.201 local terms energy: -152.851016 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -44.209 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: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -513.208955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.208955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.549442 (E_RNA) where: Base-Base interactions energy: -373.884 where: short stacking energy: -152.480 Base-Backbone interact. energy: -0.005 local terms energy: -139.661170 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -46.442 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: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -508.452145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.452145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.156154 (E_RNA) where: Base-Base interactions energy: -363.118 where: short stacking energy: -141.551 Base-Backbone interact. energy: -0.003 local terms energy: -147.960777 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -488.203955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.203955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.681287 (E_RNA) where: Base-Base interactions energy: -356.714 where: short stacking energy: -133.081 Base-Backbone interact. energy: -0.011 local terms energy: -132.216617 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -463.787060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.787060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.133977 (E_RNA) where: Base-Base interactions energy: -342.324 where: short stacking energy: -129.417 Base-Backbone interact. energy: -0.006 local terms energy: -121.803270 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -36.746 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: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -432.861267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.861267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.030224 (E_RNA) where: Base-Base interactions energy: -308.244 where: short stacking energy: -109.821 Base-Backbone interact. energy: 0.941 local terms energy: -126.727122 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -29.827 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: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -551.731892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.731892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.002603 (E_RNA) where: Base-Base interactions energy: -391.837 where: short stacking energy: -150.438 Base-Backbone interact. energy: -0.004 local terms energy: -160.161528 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -48.675 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: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -548.402483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.402483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.526773 (E_RNA) where: Base-Base interactions energy: -390.214 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.004 local terms energy: -158.341555 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -540.972328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.972328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.254713 (E_RNA) where: Base-Base interactions energy: -391.464 where: short stacking energy: -152.852 Base-Backbone interact. energy: -0.219 local terms energy: -149.571195 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -527.794649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.794649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.341814 (E_RNA) where: Base-Base interactions energy: -377.668 where: short stacking energy: -151.654 Base-Backbone interact. energy: -0.002 local terms energy: -151.208038 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -522.983427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.983427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.427273 (E_RNA) where: Base-Base interactions energy: -376.085 where: short stacking energy: -144.843 Base-Backbone interact. energy: -0.005 local terms energy: -147.337168 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -46.083 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: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -518.833971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.833971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.004148 (E_RNA) where: Base-Base interactions energy: -357.516 where: short stacking energy: -141.346 Base-Backbone interact. energy: -0.741 local terms energy: -160.747185 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -48.517 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: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -499.843084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.843084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.115324 (E_RNA) where: Base-Base interactions energy: -354.860 where: short stacking energy: -131.171 Base-Backbone interact. energy: -0.786 local terms energy: -144.653863 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -485.870309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.870309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.494455 (E_RNA) where: Base-Base interactions energy: -347.044 where: short stacking energy: -128.545 Base-Backbone interact. energy: -0.021 local terms energy: -139.762664 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -447.552596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.552596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.548816 (E_RNA) where: Base-Base interactions energy: -318.353 where: short stacking energy: -108.252 Base-Backbone interact. energy: 0.918 local terms energy: -132.146032 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 1.996 (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: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -449.938618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.938618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.762323 (E_RNA) where: Base-Base interactions energy: -320.686 where: short stacking energy: -118.728 Base-Backbone interact. energy: -0.700 local terms energy: -129.376182 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -554.084136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.084136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.156079 (E_RNA) where: Base-Base interactions energy: -388.542 where: short stacking energy: -154.674 Base-Backbone interact. energy: -0.166 local terms energy: -165.448256 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -556.142136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.142136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.334453 (E_RNA) where: Base-Base interactions energy: -392.322 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.033 local terms energy: -163.979817 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -542.468590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.468590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.631733 (E_RNA) where: Base-Base interactions energy: -395.543 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.042 local terms energy: -147.046613 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -47.827 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: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -531.773468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.773468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.968091 (E_RNA) where: Base-Base interactions energy: -376.800 where: short stacking energy: -140.010 Base-Backbone interact. energy: -0.147 local terms energy: -155.021266 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -47.148 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: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -527.245894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.245894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.607957 (E_RNA) where: Base-Base interactions energy: -377.639 where: short stacking energy: -149.440 Base-Backbone interact. energy: -0.472 local terms energy: -151.168879 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -494.580389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.580389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.425713 (E_RNA) where: Base-Base interactions energy: -355.125 where: short stacking energy: -134.601 Base-Backbone interact. energy: -0.010 local terms energy: -140.549153 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -512.261593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.261593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.621946 (E_RNA) where: Base-Base interactions energy: -367.855 where: short stacking energy: -139.434 Base-Backbone interact. energy: -0.006 local terms energy: -144.761227 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -494.365631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.365631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.297913 (E_RNA) where: Base-Base interactions energy: -343.222 where: short stacking energy: -129.354 Base-Backbone interact. energy: -0.437 local terms energy: -151.638942 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -435.215116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.215116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.598842 (E_RNA) where: Base-Base interactions energy: -309.853 where: short stacking energy: -113.233 Base-Backbone interact. energy: 0.819 local terms energy: -128.606185 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -30.083 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -444.681023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.681023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.849045 (E_RNA) where: Base-Base interactions energy: -332.642 where: short stacking energy: -129.978 Base-Backbone interact. energy: -0.063 local terms energy: -118.503180 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -568.622307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.622307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.655886 (E_RNA) where: Base-Base interactions energy: -404.367 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.014 local terms energy: -164.275055 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -551.829234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.829234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.324171 (E_RNA) where: Base-Base interactions energy: -386.116 where: short stacking energy: -153.206 Base-Backbone interact. energy: -0.014 local terms energy: -166.345802 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -542.640669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.640669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.820525 (E_RNA) where: Base-Base interactions energy: -383.665 where: short stacking energy: -156.134 Base-Backbone interact. energy: -0.180 local terms energy: -158.974973 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -46.132 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: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -530.552346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.552346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.040482 (E_RNA) where: Base-Base interactions energy: -375.299 where: short stacking energy: -144.387 Base-Backbone interact. energy: -0.003 local terms energy: -155.738232 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -41.315 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: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -516.832658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.832658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.919889 (E_RNA) where: Base-Base interactions energy: -373.660 where: short stacking energy: -148.239 Base-Backbone interact. energy: -0.015 local terms energy: -143.245198 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -510.673249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.673249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.923695 (E_RNA) where: Base-Base interactions energy: -364.215 where: short stacking energy: -138.373 Base-Backbone interact. energy: -0.001 local terms energy: -146.707458 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -493.373861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.373861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.528745 (E_RNA) where: Base-Base interactions energy: -363.352 where: short stacking energy: -135.513 Base-Backbone interact. energy: -0.022 local terms energy: -131.441186 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -501.938949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.938949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.260397 (E_RNA) where: Base-Base interactions energy: -359.077 where: short stacking energy: -138.691 Base-Backbone interact. energy: -0.008 local terms energy: -143.174902 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -477.619770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.619770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.138988 (E_RNA) where: Base-Base interactions energy: -345.262 where: short stacking energy: -127.204 Base-Backbone interact. energy: -0.044 local terms energy: -132.833289 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -393.834008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.834008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.277837 (E_RNA) where: Base-Base interactions energy: -291.324 where: short stacking energy: -101.225 Base-Backbone interact. energy: 1.663 local terms energy: -111.616696 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -559.493680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.493680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.705278 (E_RNA) where: Base-Base interactions energy: -402.955 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.002 local terms energy: -156.748227 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -547.293265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.293265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.765881 (E_RNA) where: Base-Base interactions energy: -389.519 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.016 local terms energy: -158.231513 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -539.339686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.339686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.764508 (E_RNA) where: Base-Base interactions energy: -385.646 where: short stacking energy: -152.656 Base-Backbone interact. energy: -0.000 local terms energy: -154.118661 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -541.500349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.500349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.772705 (E_RNA) where: Base-Base interactions energy: -391.661 where: short stacking energy: -154.992 Base-Backbone interact. energy: -0.023 local terms energy: -150.088950 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -526.875967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.875967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.323413 (E_RNA) where: Base-Base interactions energy: -373.405 where: short stacking energy: -149.409 Base-Backbone interact. energy: -0.002 local terms energy: -153.916382 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -514.703731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.703731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.880574 (E_RNA) where: Base-Base interactions energy: -380.825 where: short stacking energy: -147.592 Base-Backbone interact. energy: -0.002 local terms energy: -134.531583 where: bonds (distance) C4'-P energy: -9.211 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -504.734893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.734893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.073410 (E_RNA) where: Base-Base interactions energy: -365.871 where: short stacking energy: -137.596 Base-Backbone interact. energy: -0.013 local terms energy: -139.188529 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -503.007468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.007468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.437070 (E_RNA) where: Base-Base interactions energy: -367.388 where: short stacking energy: -141.425 Base-Backbone interact. energy: -0.308 local terms energy: -137.224743 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -489.933432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.933432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.082879 (E_RNA) where: Base-Base interactions energy: -364.353 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.010 local terms energy: -125.719989 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -44.467 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: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -412.470701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.470701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.437358 (E_RNA) where: Base-Base interactions energy: -298.543 where: short stacking energy: -106.324 Base-Backbone interact. energy: 4.452 local terms energy: -120.346383 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -27.173 Dist. restrs. and SS energy: 1.967 (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: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -564.058962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.058962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.094111 (E_RNA) where: Base-Base interactions energy: -396.097 where: short stacking energy: -155.112 Base-Backbone interact. energy: -0.000 local terms energy: -167.996676 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -542.576194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.576194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.872500 (E_RNA) where: Base-Base interactions energy: -381.430 where: short stacking energy: -151.780 Base-Backbone interact. energy: -0.011 local terms energy: -162.224542 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -546.600802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.600802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.905360 (E_RNA) where: Base-Base interactions energy: -381.896 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.280 local terms energy: -164.729846 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -549.686181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.686181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.950521 (E_RNA) where: Base-Base interactions energy: -389.769 where: short stacking energy: -149.910 Base-Backbone interact. energy: -0.005 local terms energy: -160.713494 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -536.414204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.414204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.730117 (E_RNA) where: Base-Base interactions energy: -388.843 where: short stacking energy: -149.882 Base-Backbone interact. energy: -0.074 local terms energy: -147.812453 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -48.569 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: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -505.856868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.856868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.560277 (E_RNA) where: Base-Base interactions energy: -355.103 where: short stacking energy: -141.186 Base-Backbone interact. energy: -0.007 local terms energy: -151.449939 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -47.694 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: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -510.133050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.133050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.527654 (E_RNA) where: Base-Base interactions energy: -365.918 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.269 local terms energy: -144.959352 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -492.354855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.354855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.595074 (E_RNA) where: Base-Base interactions energy: -348.727 where: short stacking energy: -139.139 Base-Backbone interact. energy: -0.028 local terms energy: -144.839141 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -517.330028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.330028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.611419 (E_RNA) where: Base-Base interactions energy: -370.194 where: short stacking energy: -148.350 Base-Backbone interact. energy: -0.004 local terms energy: -147.413612 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -405.936533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.936533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.834173 (E_RNA) where: Base-Base interactions energy: -284.928 where: short stacking energy: -111.647 Base-Backbone interact. energy: -1.015 local terms energy: -122.891768 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -557.086824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.086824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.359822 (E_RNA) where: Base-Base interactions energy: -390.740 where: short stacking energy: -152.051 Base-Backbone interact. energy: -0.008 local terms energy: -166.612035 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -556.535622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.535622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.755009 (E_RNA) where: Base-Base interactions energy: -393.906 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.001 local terms energy: -162.847560 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -543.857821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.857821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.127464 (E_RNA) where: Base-Base interactions energy: -388.430 where: short stacking energy: -147.042 Base-Backbone interact. energy: -0.004 local terms energy: -155.693444 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -50.082 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: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -532.558527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.558527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.622738 (E_RNA) where: Base-Base interactions energy: -381.075 where: short stacking energy: -149.739 Base-Backbone interact. energy: -0.004 local terms energy: -151.543212 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -533.888881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.888881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.199792 (E_RNA) where: Base-Base interactions energy: -382.116 where: short stacking energy: -151.362 Base-Backbone interact. energy: -0.033 local terms energy: -152.162460 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.311 (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: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -506.359852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.359852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.685334 (E_RNA) where: Base-Base interactions energy: -364.754 where: short stacking energy: -137.651 Base-Backbone interact. energy: 1.484 local terms energy: -143.415886 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -509.244497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.244497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.748741 (E_RNA) where: Base-Base interactions energy: -363.281 where: short stacking energy: -144.061 Base-Backbone interact. energy: -0.004 local terms energy: -146.463350 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -497.808220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.808220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.233133 (E_RNA) where: Base-Base interactions energy: -353.154 where: short stacking energy: -134.820 Base-Backbone interact. energy: -1.373 local terms energy: -143.706379 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -492.295324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.295324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.816270 (E_RNA) where: Base-Base interactions energy: -358.587 where: short stacking energy: -137.098 Base-Backbone interact. energy: -0.039 local terms energy: -134.189554 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -44.809 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: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -414.144730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.144730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.260608 (E_RNA) where: Base-Base interactions energy: -300.980 where: short stacking energy: -109.643 Base-Backbone interact. energy: -0.087 local terms energy: -115.194001 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -30.018 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: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -556.249444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.249444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.588097 (E_RNA) where: Base-Base interactions energy: -389.649 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.001 local terms energy: -166.937578 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -48.998 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: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -539.659686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.659686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.082091 (E_RNA) where: Base-Base interactions energy: -383.376 where: short stacking energy: -149.950 Base-Backbone interact. energy: -0.001 local terms energy: -156.705448 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -44.781 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: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -518.185556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.185556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.971335 (E_RNA) where: Base-Base interactions energy: -368.261 where: short stacking energy: -139.059 Base-Backbone interact. energy: -0.046 local terms energy: -150.704257 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -532.573405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.573405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.929881 (E_RNA) where: Base-Base interactions energy: -383.162 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.002 local terms energy: -150.608454 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -532.888097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.888097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.158286 (E_RNA) where: Base-Base interactions energy: -374.038 where: short stacking energy: -144.030 Base-Backbone interact. energy: -0.695 local terms energy: -158.424902 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -525.527409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.527409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.040768 (E_RNA) where: Base-Base interactions energy: -371.163 where: short stacking energy: -144.731 Base-Backbone interact. energy: -0.066 local terms energy: -154.811817 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -49.124 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: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -499.721196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.721196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.474739 (E_RNA) where: Base-Base interactions energy: -362.983 where: short stacking energy: -138.632 Base-Backbone interact. energy: -0.001 local terms energy: -137.490138 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -499.554103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.554103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.072833 (E_RNA) where: Base-Base interactions energy: -357.745 where: short stacking energy: -143.759 Base-Backbone interact. energy: -0.003 local terms energy: -142.325349 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -420.211206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.211206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.917180 (E_RNA) where: Base-Base interactions energy: -304.160 where: short stacking energy: -108.567 Base-Backbone interact. energy: -0.667 local terms energy: -119.089651 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -480.287496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.287496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.118438 (E_RNA) where: Base-Base interactions energy: -350.135 where: short stacking energy: -133.581 Base-Backbone interact. energy: 1.782 local terms energy: -132.766088 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -43.153 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: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -551.779562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.779562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.874347 (E_RNA) where: Base-Base interactions energy: -401.062 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.003 local terms energy: -150.809762 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -46.693 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: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -549.688291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.688291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.884552 (E_RNA) where: Base-Base interactions energy: -392.174 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.023 local terms energy: -157.688019 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -535.083835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.083835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.588959 (E_RNA) where: Base-Base interactions energy: -390.658 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.098 local terms energy: -146.695576 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -538.047076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.047076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.297897 (E_RNA) where: Base-Base interactions energy: -385.012 where: short stacking energy: -149.984 Base-Backbone interact. energy: -0.000 local terms energy: -153.285401 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -46.391 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: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -520.413901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.413901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.680096 (E_RNA) where: Base-Base interactions energy: -376.151 where: short stacking energy: -144.305 Base-Backbone interact. energy: -0.519 local terms energy: -144.009975 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -504.679879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.679879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.012820 (E_RNA) where: Base-Base interactions energy: -361.053 where: short stacking energy: -136.480 Base-Backbone interact. energy: -0.001 local terms energy: -143.958233 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -487.647533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.647533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.957381 (E_RNA) where: Base-Base interactions energy: -363.197 where: short stacking energy: -137.063 Base-Backbone interact. energy: 1.377 local terms energy: -126.137480 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -481.449054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.449054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.869436 (E_RNA) where: Base-Base interactions energy: -344.216 where: short stacking energy: -126.326 Base-Backbone interact. energy: 0.670 local terms energy: -138.323804 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -41.098 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: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -419.352967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.352967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.864468 (E_RNA) where: Base-Base interactions energy: -304.157 where: short stacking energy: -112.690 Base-Backbone interact. energy: 1.341 local terms energy: -119.048462 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -470.257536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.257536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.887095 (E_RNA) where: Base-Base interactions energy: -335.398 where: short stacking energy: -132.753 Base-Backbone interact. energy: -0.033 local terms energy: -135.456546 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -557.566466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.566466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986731 (E_RNA) where: Base-Base interactions energy: -387.273 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.049 local terms energy: -170.664298 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -554.946296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.946296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.021656 (E_RNA) where: Base-Base interactions energy: -388.806 where: short stacking energy: -147.501 Base-Backbone interact. energy: -0.000 local terms energy: -166.215269 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -553.090481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.090481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.103849 (E_RNA) where: Base-Base interactions energy: -387.376 where: short stacking energy: -152.252 Base-Backbone interact. energy: -0.044 local terms energy: -165.683085 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.013 (S_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: 158 Temperature: 1.050000 Total energy: -535.570502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.570502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.599936 (E_RNA) where: Base-Base interactions energy: -386.691 where: short stacking energy: -151.320 Base-Backbone interact. energy: -0.042 local terms energy: -149.243487 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -520.697866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.697866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.026143 (E_RNA) where: Base-Base interactions energy: -374.270 where: short stacking energy: -146.280 Base-Backbone interact. energy: -0.130 local terms energy: -146.625529 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -44.141 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: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -508.539302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.539302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.006216 (E_RNA) where: Base-Base interactions energy: -373.341 where: short stacking energy: -142.289 Base-Backbone interact. energy: -0.383 local terms energy: -135.339907 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -495.420246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.420246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.904612 (E_RNA) where: Base-Base interactions energy: -364.366 where: short stacking energy: -144.760 Base-Backbone interact. energy: -0.001 local terms energy: -131.538067 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -464.958175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.958175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.290363 (E_RNA) where: Base-Base interactions energy: -331.677 where: short stacking energy: -125.867 Base-Backbone interact. energy: -0.054 local terms energy: -133.559103 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -41.976 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: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -486.842671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.842671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.868986 (E_RNA) where: Base-Base interactions energy: -348.914 where: short stacking energy: -133.194 Base-Backbone interact. energy: -0.119 local terms energy: -138.835329 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -397.796646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.796646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.423812 (E_RNA) where: Base-Base interactions energy: -282.941 where: short stacking energy: -104.951 Base-Backbone interact. energy: -0.024 local terms energy: -119.459487 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -29.921 Dist. restrs. and SS energy: 4.627 (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: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -556.913063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.913063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.176991 (E_RNA) where: Base-Base interactions energy: -397.305 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.002 local terms energy: -159.869898 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -562.398552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.398552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.032616 (E_RNA) where: Base-Base interactions energy: -396.821 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.000 local terms energy: -166.210852 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -48.144 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: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -543.056253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.056253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.860710 (E_RNA) where: Base-Base interactions energy: -388.871 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.103 local terms energy: -154.887171 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -51.002 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: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -546.254982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.254982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.456451 (E_RNA) where: Base-Base interactions energy: -389.077 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.011 local terms energy: -157.677604 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -525.871609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.871609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.241501 (E_RNA) where: Base-Base interactions energy: -370.416 where: short stacking energy: -142.627 Base-Backbone interact. energy: -0.645 local terms energy: -155.179683 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -48.415 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: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -520.504192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.504192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.798119 (E_RNA) where: Base-Base interactions energy: -365.833 where: short stacking energy: -140.520 Base-Backbone interact. energy: -0.000 local terms energy: -154.965366 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -509.952712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.952712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.303598 (E_RNA) where: Base-Base interactions energy: -369.706 where: short stacking energy: -138.353 Base-Backbone interact. energy: -0.001 local terms energy: -141.814798 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -495.847175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.847175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.216143 (E_RNA) where: Base-Base interactions energy: -365.365 where: short stacking energy: -141.618 Base-Backbone interact. energy: -0.702 local terms energy: -130.148587 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -44.845 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: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -478.544786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.544786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.081159 (E_RNA) where: Base-Base interactions energy: -347.903 where: short stacking energy: -137.204 Base-Backbone interact. energy: -0.011 local terms energy: -131.166869 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -399.125100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.125100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.725624 (E_RNA) where: Base-Base interactions energy: -286.150 where: short stacking energy: -102.663 Base-Backbone interact. energy: -1.327 local terms energy: -117.525325 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -554.806920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.806920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.949443 (E_RNA) where: Base-Base interactions energy: -396.497 where: short stacking energy: -150.786 Base-Backbone interact. energy: -0.016 local terms energy: -158.435928 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -543.951431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.951431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.087013 (E_RNA) where: Base-Base interactions energy: -386.989 where: short stacking energy: -151.491 Base-Backbone interact. energy: -0.176 local terms energy: -157.117624 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -545.102092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.102092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.485395 (E_RNA) where: Base-Base interactions energy: -383.518 where: short stacking energy: -147.676 Base-Backbone interact. energy: -0.042 local terms energy: -161.926163 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -525.667333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.667333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.177006 (E_RNA) where: Base-Base interactions energy: -375.195 where: short stacking energy: -149.593 Base-Backbone interact. energy: -0.030 local terms energy: -150.952030 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -529.737052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.737052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.941814 (E_RNA) where: Base-Base interactions energy: -380.449 where: short stacking energy: -143.712 Base-Backbone interact. energy: -0.239 local terms energy: -149.253757 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -49.752 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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -522.658945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.658945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.919784 (E_RNA) where: Base-Base interactions energy: -372.094 where: short stacking energy: -141.821 Base-Backbone interact. energy: -0.001 local terms energy: -150.824380 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -526.263130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.263130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.604928 (E_RNA) where: Base-Base interactions energy: -371.411 where: short stacking energy: -142.263 Base-Backbone interact. energy: -0.002 local terms energy: -155.191935 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -490.305005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.305005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.191386 (E_RNA) where: Base-Base interactions energy: -357.937 where: short stacking energy: -141.782 Base-Backbone interact. energy: -0.001 local terms energy: -133.253850 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -469.645834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.645834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.590594 (E_RNA) where: Base-Base interactions energy: -340.034 where: short stacking energy: -129.023 Base-Backbone interact. energy: -0.092 local terms energy: -130.465127 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -408.546076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.546076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.422785 (E_RNA) where: Base-Base interactions energy: -299.728 where: short stacking energy: -119.475 Base-Backbone interact. energy: -0.194 local terms energy: -117.948615 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -546.891327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.891327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.031482 (E_RNA) where: Base-Base interactions energy: -384.603 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.052 local terms energy: -162.376269 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -550.832054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.832054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.167904 (E_RNA) where: Base-Base interactions energy: -385.577 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.000 local terms energy: -165.590964 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -48.510 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: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -542.164361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.164361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.333263 (E_RNA) where: Base-Base interactions energy: -386.253 where: short stacking energy: -149.759 Base-Backbone interact. energy: -0.026 local terms energy: -156.054117 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -49.871 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -535.024234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.024234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.516403 (E_RNA) where: Base-Base interactions energy: -378.660 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.002 local terms energy: -156.879713 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -507.362288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.362288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.686645 (E_RNA) where: Base-Base interactions energy: -367.011 where: short stacking energy: -139.138 Base-Backbone interact. energy: -0.280 local terms energy: -140.395799 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -521.943700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.943700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.090157 (E_RNA) where: Base-Base interactions energy: -371.431 where: short stacking energy: -140.715 Base-Backbone interact. energy: -0.001 local terms energy: -150.657558 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -43.899 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -510.867193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.867193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.323993 (E_RNA) where: Base-Base interactions energy: -373.109 where: short stacking energy: -140.854 Base-Backbone interact. energy: -0.003 local terms energy: -138.212076 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -499.718446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.718446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.955288 (E_RNA) where: Base-Base interactions energy: -362.733 where: short stacking energy: -136.980 Base-Backbone interact. energy: -1.088 local terms energy: -136.135116 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -489.416713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.416713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.217180 (E_RNA) where: Base-Base interactions energy: -358.683 where: short stacking energy: -140.397 Base-Backbone interact. energy: -0.007 local terms energy: -134.099224 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -352.109443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.109443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.861399 (E_RNA) where: Base-Base interactions energy: -254.707 where: short stacking energy: -94.596 Base-Backbone interact. energy: -0.415 local terms energy: -105.740042 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 8.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -558.161541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.161541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.337248 (E_RNA) where: Base-Base interactions energy: -388.723 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.002 local terms energy: -169.612815 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -51.120 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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -546.842243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.842243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.006745 (E_RNA) where: Base-Base interactions energy: -387.140 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.005 local terms energy: -159.862343 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -548.007153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.007153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.888896 (E_RNA) where: Base-Base interactions energy: -382.327 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.001 local terms energy: -166.705965 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -533.280598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.280598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.648135 (E_RNA) where: Base-Base interactions energy: -375.405 where: short stacking energy: -142.709 Base-Backbone interact. energy: -0.001 local terms energy: -158.598739 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -517.184644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.184644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.714224 (E_RNA) where: Base-Base interactions energy: -361.619 where: short stacking energy: -137.768 Base-Backbone interact. energy: -0.001 local terms energy: -156.094266 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -510.340634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.340634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.827371 (E_RNA) where: Base-Base interactions energy: -358.895 where: short stacking energy: -139.070 Base-Backbone interact. energy: -0.083 local terms energy: -151.849486 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -500.829100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.829100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.259669 (E_RNA) where: Base-Base interactions energy: -366.286 where: short stacking energy: -143.023 Base-Backbone interact. energy: 2.539 local terms energy: -138.872476 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -495.568458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.568458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.919295 (E_RNA) where: Base-Base interactions energy: -355.075 where: short stacking energy: -131.138 Base-Backbone interact. energy: -0.004 local terms energy: -140.840680 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -47.096 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: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -482.329810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.329810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.397605 (E_RNA) where: Base-Base interactions energy: -371.442 where: short stacking energy: -144.516 Base-Backbone interact. energy: -0.002 local terms energy: -111.389618 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -11.639 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -380.332423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.332423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.838102 (E_RNA) where: Base-Base interactions energy: -273.159 where: short stacking energy: -109.409 Base-Backbone interact. energy: 0.018 local terms energy: -118.697573 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 11.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -568.701162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.701162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.167533 (E_RNA) where: Base-Base interactions energy: -401.441 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.007 local terms energy: -167.719483 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.202 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: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -538.653227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.653227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.784357 (E_RNA) where: Base-Base interactions energy: -380.232 where: short stacking energy: -147.427 Base-Backbone interact. energy: -0.006 local terms energy: -158.849166 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -543.525762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.525762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.130317 (E_RNA) where: Base-Base interactions energy: -382.559 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.004 local terms energy: -161.567152 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -46.441 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: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -526.888005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.888005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.121026 (E_RNA) where: Base-Base interactions energy: -374.586 where: short stacking energy: -136.143 Base-Backbone interact. energy: -0.002 local terms energy: -152.532920 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -47.424 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: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -521.170983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.170983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.808560 (E_RNA) where: Base-Base interactions energy: -370.172 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.034 local terms energy: -151.602926 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -507.571535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.571535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.726131 (E_RNA) where: Base-Base interactions energy: -365.137 where: short stacking energy: -137.776 Base-Backbone interact. energy: -0.192 local terms energy: -142.397121 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -495.425948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.425948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.821978 (E_RNA) where: Base-Base interactions energy: -357.991 where: short stacking energy: -134.470 Base-Backbone interact. energy: -0.009 local terms energy: -137.822038 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -43.065 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: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -504.376626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.376626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.271037 (E_RNA) where: Base-Base interactions energy: -365.395 where: short stacking energy: -129.790 Base-Backbone interact. energy: -0.549 local terms energy: -139.661496 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -499.309431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.309431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.530330 (E_RNA) where: Base-Base interactions energy: -372.672 where: short stacking energy: -144.583 Base-Backbone interact. energy: -0.131 local terms energy: -126.728101 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -43.552 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: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -398.066214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.066214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.212404 (E_RNA) where: Base-Base interactions energy: -305.016 where: short stacking energy: -115.517 Base-Backbone interact. energy: -0.254 local terms energy: -96.942882 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 4.146 (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: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -548.473385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.473385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.646376 (E_RNA) where: Base-Base interactions energy: -379.444 where: short stacking energy: -146.714 Base-Backbone interact. energy: -0.008 local terms energy: -169.194042 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -551.459324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.459324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.565378 (E_RNA) where: Base-Base interactions energy: -386.347 where: short stacking energy: -150.789 Base-Backbone interact. energy: -0.001 local terms energy: -165.217368 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -542.375318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.375318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.700460 (E_RNA) where: Base-Base interactions energy: -386.300 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.010 local terms energy: -156.390633 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -529.381316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.381316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.831073 (E_RNA) where: Base-Base interactions energy: -374.381 where: short stacking energy: -143.919 Base-Backbone interact. energy: -0.052 local terms energy: -155.398136 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -520.218863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.218863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.719813 (E_RNA) where: Base-Base interactions energy: -369.587 where: short stacking energy: -144.333 Base-Backbone interact. energy: -0.001 local terms energy: -151.963989 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -513.790257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.790257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.840068 (E_RNA) where: Base-Base interactions energy: -369.589 where: short stacking energy: -143.178 Base-Backbone interact. energy: -0.293 local terms energy: -143.958061 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -507.506688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.506688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.700524 (E_RNA) where: Base-Base interactions energy: -366.746 where: short stacking energy: -143.437 Base-Backbone interact. energy: -0.007 local terms energy: -142.034501 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -477.750969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.750969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.680009 (E_RNA) where: Base-Base interactions energy: -354.528 where: short stacking energy: -136.883 Base-Backbone interact. energy: -0.091 local terms energy: -127.589074 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -490.737573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.737573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.160402 (E_RNA) where: Base-Base interactions energy: -359.831 where: short stacking energy: -135.021 Base-Backbone interact. energy: -0.018 local terms energy: -131.311347 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -393.090855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.090855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.246451 (E_RNA) where: Base-Base interactions energy: -296.894 where: short stacking energy: -107.103 Base-Backbone interact. energy: 0.955 local terms energy: -102.306884 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -558.136025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.136025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.229991 (E_RNA) where: Base-Base interactions energy: -396.872 where: short stacking energy: -154.512 Base-Backbone interact. energy: -0.007 local terms energy: -161.350367 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -552.489750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.489750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.578302 (E_RNA) where: Base-Base interactions energy: -394.644 where: short stacking energy: -151.813 Base-Backbone interact. energy: -0.011 local terms energy: -157.923267 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -46.515 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: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -541.541369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.541369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.798454 (E_RNA) where: Base-Base interactions energy: -385.620 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.003 local terms energy: -156.176197 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -530.875736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.875736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.376689 (E_RNA) where: Base-Base interactions energy: -380.936 where: short stacking energy: -144.916 Base-Backbone interact. energy: -0.215 local terms energy: -150.224781 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -46.515 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: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -524.191623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.191623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.505758 (E_RNA) where: Base-Base interactions energy: -370.139 where: short stacking energy: -145.069 Base-Backbone interact. energy: -0.131 local terms energy: -154.960086 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -519.444686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.444686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.608552 (E_RNA) where: Base-Base interactions energy: -366.610 where: short stacking energy: -138.041 Base-Backbone interact. energy: -0.001 local terms energy: -152.996890 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -505.509900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.509900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.890079 (E_RNA) where: Base-Base interactions energy: -365.033 where: short stacking energy: -136.900 Base-Backbone interact. energy: -0.002 local terms energy: -141.261686 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -478.440904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.440904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.267957 (E_RNA) where: Base-Base interactions energy: -340.269 where: short stacking energy: -127.100 Base-Backbone interact. energy: -0.176 local terms energy: -138.822773 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -500.340475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.340475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.698538 (E_RNA) where: Base-Base interactions energy: -353.674 where: short stacking energy: -132.491 Base-Backbone interact. energy: -0.634 local terms energy: -146.390226 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -396.508280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.508280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.837787 (E_RNA) where: Base-Base interactions energy: -284.629 where: short stacking energy: -110.862 Base-Backbone interact. energy: -0.300 local terms energy: -120.924390 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 8.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -559.127969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.127969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.797283 (E_RNA) where: Base-Base interactions energy: -395.253 where: short stacking energy: -157.544 Base-Backbone interact. energy: -0.011 local terms energy: -164.533283 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -555.931378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.931378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.201352 (E_RNA) where: Base-Base interactions energy: -389.412 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.206 local terms energy: -166.582544 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -536.300805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.300805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.528523 (E_RNA) where: Base-Base interactions energy: -379.482 where: short stacking energy: -143.784 Base-Backbone interact. energy: -0.060 local terms energy: -156.986004 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -528.491608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.491608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.154504 (E_RNA) where: Base-Base interactions energy: -378.859 where: short stacking energy: -147.325 Base-Backbone interact. energy: -0.020 local terms energy: -151.275560 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -524.438110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.438110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.077245 (E_RNA) where: Base-Base interactions energy: -383.397 where: short stacking energy: -150.108 Base-Backbone interact. energy: -0.090 local terms energy: -142.853497 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -510.027857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.027857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.791733 (E_RNA) where: Base-Base interactions energy: -363.332 where: short stacking energy: -139.723 Base-Backbone interact. energy: -0.165 local terms energy: -147.294921 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -44.105 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: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -495.499367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.499367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.815041 (E_RNA) where: Base-Base interactions energy: -367.070 where: short stacking energy: -143.828 Base-Backbone interact. energy: -0.007 local terms energy: -128.738249 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -482.642675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.642675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.043539 (E_RNA) where: Base-Base interactions energy: -351.766 where: short stacking energy: -135.090 Base-Backbone interact. energy: -0.024 local terms energy: -131.881046 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -491.708371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.708371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.745863 (E_RNA) where: Base-Base interactions energy: -364.869 where: short stacking energy: -139.910 Base-Backbone interact. energy: -0.183 local terms energy: -126.694036 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -403.897601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.897601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.952993 (E_RNA) where: Base-Base interactions energy: -300.656 where: short stacking energy: -108.497 Base-Backbone interact. energy: -0.229 local terms energy: -109.067628 where: bonds (distance) C4'-P energy: -9.837 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -556.064686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.064686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.390513 (E_RNA) where: Base-Base interactions energy: -397.369 where: short stacking energy: -156.550 Base-Backbone interact. energy: -0.376 local terms energy: -158.645279 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -547.504954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.504954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.632576 (E_RNA) where: Base-Base interactions energy: -393.000 where: short stacking energy: -149.741 Base-Backbone interact. energy: -0.035 local terms energy: -154.700590 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -546.319995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.319995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.971167 (E_RNA) where: Base-Base interactions energy: -387.440 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.157 local terms energy: -159.373531 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -48.330 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: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -526.439518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.439518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.496325 (E_RNA) where: Base-Base interactions energy: -389.082 where: short stacking energy: -148.008 Base-Backbone interact. energy: -0.086 local terms energy: -138.294566 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -526.372365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.372365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.817596 (E_RNA) where: Base-Base interactions energy: -380.434 where: short stacking energy: -148.815 Base-Backbone interact. energy: -0.002 local terms energy: -146.381974 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -45.008 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: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -519.369677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.369677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.503362 (E_RNA) where: Base-Base interactions energy: -373.452 where: short stacking energy: -139.458 Base-Backbone interact. energy: -0.280 local terms energy: -149.588194 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.817 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -520.155055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.155055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.315615 (E_RNA) where: Base-Base interactions energy: -366.290 where: short stacking energy: -136.208 Base-Backbone interact. energy: -0.001 local terms energy: -154.024689 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -480.860704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.860704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.495731 (E_RNA) where: Base-Base interactions energy: -347.711 where: short stacking energy: -131.571 Base-Backbone interact. energy: -0.010 local terms energy: -133.775639 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -41.583 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: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -491.322784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.322784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.038274 (E_RNA) where: Base-Base interactions energy: -371.339 where: short stacking energy: -146.739 Base-Backbone interact. energy: -0.216 local terms energy: -120.983977 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -436.421725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.421725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.356641 (E_RNA) where: Base-Base interactions energy: -317.156 where: short stacking energy: -121.741 Base-Backbone interact. energy: -0.176 local terms energy: -121.024567 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -553.423566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.423566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.463399 (E_RNA) where: Base-Base interactions energy: -393.274 where: short stacking energy: -153.691 Base-Backbone interact. energy: -0.011 local terms energy: -160.178012 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -47.050 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: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -537.236171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.236171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.343165 (E_RNA) where: Base-Base interactions energy: -381.883 where: short stacking energy: -147.177 Base-Backbone interact. energy: -0.045 local terms energy: -155.421302 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -534.652179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.652179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.343835 (E_RNA) where: Base-Base interactions energy: -382.436 where: short stacking energy: -151.817 Base-Backbone interact. energy: -0.218 local terms energy: -152.689612 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -47.696 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: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -538.636796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.636796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.005018 (E_RNA) where: Base-Base interactions energy: -379.776 where: short stacking energy: -143.328 Base-Backbone interact. energy: -0.018 local terms energy: -159.210287 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -524.271590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.271590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.843998 (E_RNA) where: Base-Base interactions energy: -372.765 where: short stacking energy: -143.815 Base-Backbone interact. energy: -0.170 local terms energy: -151.908910 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -44.155 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: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -517.360315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.360315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.773951 (E_RNA) where: Base-Base interactions energy: -361.764 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.001 local terms energy: -156.009245 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -46.914 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: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -499.186956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.186956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.347771 (E_RNA) where: Base-Base interactions energy: -358.175 where: short stacking energy: -134.959 Base-Backbone interact. energy: -0.005 local terms energy: -141.168165 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -494.963725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.963725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.450410 (E_RNA) where: Base-Base interactions energy: -353.001 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.001 local terms energy: -142.447722 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -483.141880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.141880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.632583 (E_RNA) where: Base-Base interactions energy: -342.037 where: short stacking energy: -133.107 Base-Backbone interact. energy: -0.011 local terms energy: -142.584196 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -469.654680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.654680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.678637 (E_RNA) where: Base-Base interactions energy: -343.850 where: short stacking energy: -131.483 Base-Backbone interact. energy: -0.221 local terms energy: -126.607444 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -42.987 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: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -543.135560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.135560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.453762 (E_RNA) where: Base-Base interactions energy: -381.587 where: short stacking energy: -149.983 Base-Backbone interact. energy: -0.002 local terms energy: -162.006826 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.318 (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: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -544.895908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.895908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.521438 (E_RNA) where: Base-Base interactions energy: -386.125 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.300 local terms energy: -159.321298 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -530.337045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.337045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.701133 (E_RNA) where: Base-Base interactions energy: -382.144 where: short stacking energy: -150.646 Base-Backbone interact. energy: -0.005 local terms energy: -148.552040 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -526.093226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.093226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.567835 (E_RNA) where: Base-Base interactions energy: -370.503 where: short stacking energy: -142.865 Base-Backbone interact. energy: -0.025 local terms energy: -156.039774 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -46.834 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: 169 Temperature: 1.100000 Total energy: -527.486164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.486164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.909201 (E_RNA) where: Base-Base interactions energy: -382.694 where: short stacking energy: -149.871 Base-Backbone interact. energy: -0.025 local terms energy: -145.190852 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -47.687 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: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -516.402668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.402668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.901720 (E_RNA) where: Base-Base interactions energy: -371.013 where: short stacking energy: -145.352 Base-Backbone interact. energy: -0.011 local terms energy: -145.878203 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -492.752679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.752679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.247230 (E_RNA) where: Base-Base interactions energy: -343.278 where: short stacking energy: -121.556 Base-Backbone interact. energy: -0.102 local terms energy: -150.490501 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -508.998004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.998004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.475371 (E_RNA) where: Base-Base interactions energy: -371.906 where: short stacking energy: -145.418 Base-Backbone interact. energy: -0.016 local terms energy: -137.553624 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -47.766 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: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -498.320096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.320096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.543423 (E_RNA) where: Base-Base interactions energy: -359.817 where: short stacking energy: -133.146 Base-Backbone interact. energy: 0.140 local terms energy: -138.866425 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -439.619782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.619782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.747460 (E_RNA) where: Base-Base interactions energy: -327.798 where: short stacking energy: -124.382 Base-Backbone interact. energy: -0.347 local terms energy: -112.601780 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -549.190505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.190505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.405454 (E_RNA) where: Base-Base interactions energy: -390.381 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.330 local terms energy: -158.693865 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -49.062 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: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -542.009897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.009897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.250624 (E_RNA) where: Base-Base interactions energy: -389.506 where: short stacking energy: -154.622 Base-Backbone interact. energy: -0.006 local terms energy: -152.739417 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -549.973579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.973579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.223291 (E_RNA) where: Base-Base interactions energy: -390.755 where: short stacking energy: -159.974 Base-Backbone interact. energy: -0.008 local terms energy: -159.460278 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -522.530640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.530640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.646783 (E_RNA) where: Base-Base interactions energy: -377.042 where: short stacking energy: -147.605 Base-Backbone interact. energy: -0.078 local terms energy: -145.526949 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -43.083 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: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -519.744083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.744083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.305839 (E_RNA) where: Base-Base interactions energy: -366.728 where: short stacking energy: -146.631 Base-Backbone interact. energy: -0.008 local terms energy: -153.570166 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -523.213614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.213614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.458467 (E_RNA) where: Base-Base interactions energy: -371.239 where: short stacking energy: -144.877 Base-Backbone interact. energy: -0.010 local terms energy: -152.210154 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -47.024 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: 170 Temperature: 1.200000 Total energy: -505.495136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.495136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.786987 (E_RNA) where: Base-Base interactions energy: -370.436 where: short stacking energy: -141.106 Base-Backbone interact. energy: -0.281 local terms energy: -135.233284 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -491.167835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.167835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.728336 (E_RNA) where: Base-Base interactions energy: -347.172 where: short stacking energy: -132.377 Base-Backbone interact. energy: -0.634 local terms energy: -144.550952 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -498.445859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.445859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.663597 (E_RNA) where: Base-Base interactions energy: -366.260 where: short stacking energy: -140.314 Base-Backbone interact. energy: -0.002 local terms energy: -132.401471 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -41.714 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: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -419.714066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.714066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.516570 (E_RNA) where: Base-Base interactions energy: -301.176 where: short stacking energy: -110.117 Base-Backbone interact. energy: -0.007 local terms energy: -120.333649 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -552.895599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.895599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.250823 (E_RNA) where: Base-Base interactions energy: -388.015 where: short stacking energy: -155.095 Base-Backbone interact. energy: -0.001 local terms energy: -165.235279 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -541.109000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.109000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.641526 (E_RNA) where: Base-Base interactions energy: -383.793 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.003 local terms energy: -157.845835 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -47.398 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: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -544.648039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.648039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.147763 (E_RNA) where: Base-Base interactions energy: -390.904 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.004 local terms energy: -154.239532 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -538.715822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.715822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.940125 (E_RNA) where: Base-Base interactions energy: -386.139 where: short stacking energy: -145.136 Base-Backbone interact. energy: -0.001 local terms energy: -152.800953 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -527.193872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.193872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.594558 (E_RNA) where: Base-Base interactions energy: -379.017 where: short stacking energy: -146.626 Base-Backbone interact. energy: -0.101 local terms energy: -148.476196 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -511.937704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.937704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.674313 (E_RNA) where: Base-Base interactions energy: -358.048 where: short stacking energy: -134.031 Base-Backbone interact. energy: -0.102 local terms energy: -154.524110 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -500.755995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.755995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.275107 (E_RNA) where: Base-Base interactions energy: -367.053 where: short stacking energy: -137.680 Base-Backbone interact. energy: -0.057 local terms energy: -134.164299 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -41.162 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: 171 Temperature: 1.250000 Total energy: -502.187670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.187670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.441416 (E_RNA) where: Base-Base interactions energy: -364.666 where: short stacking energy: -136.079 Base-Backbone interact. energy: -0.006 local terms energy: -137.769171 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -44.362 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: 171 Temperature: 1.300000 Total energy: -478.319690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.319690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.342793 (E_RNA) where: Base-Base interactions energy: -337.636 where: short stacking energy: -131.139 Base-Backbone interact. energy: -0.032 local terms energy: -141.674371 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -429.821848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.821848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.004400 (E_RNA) where: Base-Base interactions energy: -319.413 where: short stacking energy: -116.705 Base-Backbone interact. energy: -0.536 local terms energy: -113.055784 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -549.033862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.033862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.400494 (E_RNA) where: Base-Base interactions energy: -384.501 where: short stacking energy: -152.866 Base-Backbone interact. energy: -0.001 local terms energy: -165.285829 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -546.083693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.083693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.165597 (E_RNA) where: Base-Base interactions energy: -386.023 where: short stacking energy: -149.463 Base-Backbone interact. energy: 1.234 local terms energy: -161.377235 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -547.517523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.517523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.020311 (E_RNA) where: Base-Base interactions energy: -389.799 where: short stacking energy: -150.890 Base-Backbone interact. energy: -0.001 local terms energy: -158.220678 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -536.074957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.074957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.328127 (E_RNA) where: Base-Base interactions energy: -386.506 where: short stacking energy: -141.616 Base-Backbone interact. energy: -0.005 local terms energy: -149.816881 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -521.996726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.996726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.206885 (E_RNA) where: Base-Base interactions energy: -382.558 where: short stacking energy: -143.922 Base-Backbone interact. energy: -0.001 local terms energy: -139.647167 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -515.925713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.925713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.433183 (E_RNA) where: Base-Base interactions energy: -358.442 where: short stacking energy: -132.516 Base-Backbone interact. energy: -0.288 local terms energy: -157.737149 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -505.053570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.053570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.418418 (E_RNA) where: Base-Base interactions energy: -361.124 where: short stacking energy: -141.926 Base-Backbone interact. energy: -0.254 local terms energy: -144.039720 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -43.581 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: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -500.358625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.358625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.720632 (E_RNA) where: Base-Base interactions energy: -349.999 where: short stacking energy: -138.618 Base-Backbone interact. energy: -0.156 local terms energy: -150.565714 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -449.992099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.992099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.216469 (E_RNA) where: Base-Base interactions energy: -318.252 where: short stacking energy: -120.979 Base-Backbone interact. energy: -0.158 local terms energy: -132.806452 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -470.253447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.253447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.623192 (E_RNA) where: Base-Base interactions energy: -344.314 where: short stacking energy: -137.833 Base-Backbone interact. energy: -0.006 local terms energy: -127.302741 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -558.621867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.621867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.875304 (E_RNA) where: Base-Base interactions energy: -398.295 where: short stacking energy: -157.845 Base-Backbone interact. energy: -0.002 local terms energy: -160.578849 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -49.997 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: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -552.436722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.436722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.614071 (E_RNA) where: Base-Base interactions energy: -397.518 where: short stacking energy: -154.326 Base-Backbone interact. energy: -0.001 local terms energy: -155.095079 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -50.335 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: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -552.093170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.093170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.118387 (E_RNA) where: Base-Base interactions energy: -385.792 where: short stacking energy: -146.860 Base-Backbone interact. energy: 0.278 local terms energy: -166.604208 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -528.193034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.193034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.002793 (E_RNA) where: Base-Base interactions energy: -379.136 where: short stacking energy: -151.465 Base-Backbone interact. energy: -0.026 local terms energy: -149.840534 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -537.992254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.992254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.194671 (E_RNA) where: Base-Base interactions energy: -385.281 where: short stacking energy: -152.704 Base-Backbone interact. energy: -0.001 local terms energy: -152.912811 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -512.736454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.736454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.951483 (E_RNA) where: Base-Base interactions energy: -367.490 where: short stacking energy: -137.034 Base-Backbone interact. energy: -0.012 local terms energy: -145.449982 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -505.530196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.530196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.717345 (E_RNA) where: Base-Base interactions energy: -361.321 where: short stacking energy: -135.214 Base-Backbone interact. energy: -0.017 local terms energy: -144.379372 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -500.221526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.221526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.405921 (E_RNA) where: Base-Base interactions energy: -362.446 where: short stacking energy: -139.072 Base-Backbone interact. energy: -0.017 local terms energy: -137.942719 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -446.822622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.822622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.234877 (E_RNA) where: Base-Base interactions energy: -323.724 where: short stacking energy: -118.876 Base-Backbone interact. energy: 0.594 local terms energy: -126.104535 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -484.532332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.532332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.136203 (E_RNA) where: Base-Base interactions energy: -356.048 where: short stacking energy: -134.911 Base-Backbone interact. energy: -0.198 local terms energy: -128.890460 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -554.130246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.130246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.498398 (E_RNA) where: Base-Base interactions energy: -394.954 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.000 local terms energy: -159.544377 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -553.904753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.904753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.398724 (E_RNA) where: Base-Base interactions energy: -393.966 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.000 local terms energy: -160.432346 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.625 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: 174 Temperature: 1.000000 Total energy: -531.510866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.510866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.718269 (E_RNA) where: Base-Base interactions energy: -383.803 where: short stacking energy: -146.386 Base-Backbone interact. energy: -0.165 local terms energy: -147.750832 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -550.089724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.089724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.373386 (E_RNA) where: Base-Base interactions energy: -384.701 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.005 local terms energy: -165.769404 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -526.556217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.556217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.822677 (E_RNA) where: Base-Base interactions energy: -374.275 where: short stacking energy: -149.059 Base-Backbone interact. energy: -0.246 local terms energy: -152.302231 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -45.808 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: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -505.523068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.523068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.872762 (E_RNA) where: Base-Base interactions energy: -360.894 where: short stacking energy: -136.560 Base-Backbone interact. energy: -0.037 local terms energy: -144.942192 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -507.839980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.839980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.703451 (E_RNA) where: Base-Base interactions energy: -356.286 where: short stacking energy: -146.982 Base-Backbone interact. energy: -0.003 local terms energy: -153.292500 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -509.079505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.079505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.368721 (E_RNA) where: Base-Base interactions energy: -376.352 where: short stacking energy: -138.982 Base-Backbone interact. energy: -0.017 local terms energy: -132.999767 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -489.946412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.946412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.029248 (E_RNA) where: Base-Base interactions energy: -353.561 where: short stacking energy: -141.080 Base-Backbone interact. energy: -0.071 local terms energy: -137.396858 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -452.383681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.383681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.035705 (E_RNA) where: Base-Base interactions energy: -334.682 where: short stacking energy: -121.612 Base-Backbone interact. energy: -0.748 local terms energy: -118.187498 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -567.355686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.355686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.392269 (E_RNA) where: Base-Base interactions energy: -403.742 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.010 local terms energy: -163.640459 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -547.904393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.904393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.362745 (E_RNA) where: Base-Base interactions energy: -388.284 where: short stacking energy: -153.526 Base-Backbone interact. energy: -0.523 local terms energy: -159.555788 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -46.424 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: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -536.719341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.719341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.808681 (E_RNA) where: Base-Base interactions energy: -395.519 where: short stacking energy: -155.330 Base-Backbone interact. energy: -0.156 local terms energy: -141.133954 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -535.260117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.260117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.369696 (E_RNA) where: Base-Base interactions energy: -381.268 where: short stacking energy: -145.992 Base-Backbone interact. energy: -0.005 local terms energy: -154.096206 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -527.418359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.418359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.552098 (E_RNA) where: Base-Base interactions energy: -376.856 where: short stacking energy: -144.612 Base-Backbone interact. energy: -0.004 local terms energy: -150.692077 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -47.038 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: 175 Temperature: 1.150000 Total energy: -501.508246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.508246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.902537 (E_RNA) where: Base-Base interactions energy: -364.949 where: short stacking energy: -142.239 Base-Backbone interact. energy: -0.020 local terms energy: -137.239578 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -501.627298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.627298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.878528 (E_RNA) where: Base-Base interactions energy: -363.885 where: short stacking energy: -137.988 Base-Backbone interact. energy: -0.353 local terms energy: -137.641098 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -480.285854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.285854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.465264 (E_RNA) where: Base-Base interactions energy: -336.965 where: short stacking energy: -132.408 Base-Backbone interact. energy: -0.320 local terms energy: -145.180732 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -45.832 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: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -487.818585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.818585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.361286 (E_RNA) where: Base-Base interactions energy: -351.312 where: short stacking energy: -131.637 Base-Backbone interact. energy: -0.215 local terms energy: -136.834484 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -40.167 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: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -434.872039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.872039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.161438 (E_RNA) where: Base-Base interactions energy: -327.949 where: short stacking energy: -118.016 Base-Backbone interact. energy: -0.089 local terms energy: -107.123162 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -33.121 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: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -565.349982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.349982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.534766 (E_RNA) where: Base-Base interactions energy: -395.651 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.061 local terms energy: -169.822458 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -51.277 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: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -545.562786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.562786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.660640 (E_RNA) where: Base-Base interactions energy: -385.507 where: short stacking energy: -144.577 Base-Backbone interact. energy: -0.108 local terms energy: -160.045970 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -532.584320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.584320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.794858 (E_RNA) where: Base-Base interactions energy: -376.603 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.105 local terms energy: -156.086598 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -45.534 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: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -541.932702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.932702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.192176 (E_RNA) where: Base-Base interactions energy: -386.036 where: short stacking energy: -145.157 Base-Backbone interact. energy: -0.003 local terms energy: -156.153710 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -538.269339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.269339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.810603 (E_RNA) where: Base-Base interactions energy: -385.302 where: short stacking energy: -148.154 Base-Backbone interact. energy: -0.087 local terms energy: -154.062418 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -522.596917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.596917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.880537 (E_RNA) where: Base-Base interactions energy: -376.064 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.240 local terms energy: -146.576754 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -498.372614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.372614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.241657 (E_RNA) where: Base-Base interactions energy: -355.788 where: short stacking energy: -136.102 Base-Backbone interact. energy: -0.136 local terms energy: -143.527281 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -508.517568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.517568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.863177 (E_RNA) where: Base-Base interactions energy: -371.975 where: short stacking energy: -149.121 Base-Backbone interact. energy: -0.290 local terms energy: -136.598532 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -44.957 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: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -461.818660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.818660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.505411 (E_RNA) where: Base-Base interactions energy: -334.070 where: short stacking energy: -117.646 Base-Backbone interact. energy: -0.114 local terms energy: -128.321325 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -33.515 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: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -483.846223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.846223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.077056 (E_RNA) where: Base-Base interactions energy: -359.395 where: short stacking energy: -142.980 Base-Backbone interact. energy: -0.001 local terms energy: -124.681263 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -550.683165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.683165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.041870 (E_RNA) where: Base-Base interactions energy: -388.185 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.043 local terms energy: -162.814322 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -47.893 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: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -550.622123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.622123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.342193 (E_RNA) where: Base-Base interactions energy: -388.836 where: short stacking energy: -153.298 Base-Backbone interact. energy: -0.001 local terms energy: -162.504610 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -536.763750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.763750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.060095 (E_RNA) where: Base-Base interactions energy: -387.219 where: short stacking energy: -152.187 Base-Backbone interact. energy: -0.226 local terms energy: -149.614753 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -533.868663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.868663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.937843 (E_RNA) where: Base-Base interactions energy: -376.450 where: short stacking energy: -149.715 Base-Backbone interact. energy: 0.560 local terms energy: -158.047893 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -44.979 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: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -541.109192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.109192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.256674 (E_RNA) where: Base-Base interactions energy: -389.280 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.001 local terms energy: -151.975648 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -510.809066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.809066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.020156 (E_RNA) where: Base-Base interactions energy: -364.800 where: short stacking energy: -132.879 Base-Backbone interact. energy: -0.012 local terms energy: -146.208767 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -497.681137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.681137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.803394 (E_RNA) where: Base-Base interactions energy: -363.423 where: short stacking energy: -140.495 Base-Backbone interact. energy: -0.001 local terms energy: -134.379118 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -42.501 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: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -456.232705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.232705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.098399 (E_RNA) where: Base-Base interactions energy: -334.744 where: short stacking energy: -130.712 Base-Backbone interact. energy: -0.064 local terms energy: -122.290537 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -35.663 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: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -515.981211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.981211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.335688 (E_RNA) where: Base-Base interactions energy: -369.338 where: short stacking energy: -154.544 Base-Backbone interact. energy: -0.005 local terms energy: -146.992551 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -495.705051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.705051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.296171 (E_RNA) where: Base-Base interactions energy: -350.102 where: short stacking energy: -133.800 Base-Backbone interact. energy: -0.437 local terms energy: -145.757703 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -554.739076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.739076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.778279 (E_RNA) where: Base-Base interactions energy: -389.418 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.083 local terms energy: -165.276944 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -554.035688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.035688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.103848 (E_RNA) where: Base-Base interactions energy: -392.635 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.035 local terms energy: -161.433607 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -535.224087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.224087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.474867 (E_RNA) where: Base-Base interactions energy: -381.161 where: short stacking energy: -150.446 Base-Backbone interact. energy: -0.001 local terms energy: -154.312926 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -538.148104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.148104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.341726 (E_RNA) where: Base-Base interactions energy: -387.104 where: short stacking energy: -147.893 Base-Backbone interact. energy: -0.044 local terms energy: -152.593464 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -519.969448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.969448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.053448 (E_RNA) where: Base-Base interactions energy: -379.538 where: short stacking energy: -149.177 Base-Backbone interact. energy: -0.009 local terms energy: -140.506954 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -45.278 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: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -528.740122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.740122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.147983 (E_RNA) where: Base-Base interactions energy: -384.763 where: short stacking energy: -149.167 Base-Backbone interact. energy: -0.308 local terms energy: -144.213151 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.408 (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: 178 Temperature: 1.200000 Total energy: -503.956272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.956272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.640618 (E_RNA) where: Base-Base interactions energy: -355.583 where: short stacking energy: -139.714 Base-Backbone interact. energy: -0.244 local terms energy: -148.813663 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -455.600099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.600099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.412586 (E_RNA) where: Base-Base interactions energy: -326.342 where: short stacking energy: -118.950 Base-Backbone interact. energy: -0.091 local terms energy: -134.979947 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -483.506042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.506042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.989432 (E_RNA) where: Base-Base interactions energy: -359.728 where: short stacking energy: -136.098 Base-Backbone interact. energy: -0.011 local terms energy: -124.250700 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -43.858 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: 178 Temperature: 1.350000 Total energy: -475.145900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.145900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.979578 (E_RNA) where: Base-Base interactions energy: -340.377 where: short stacking energy: -133.416 Base-Backbone interact. energy: -0.287 local terms energy: -135.411276 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 0.834 (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: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -563.625404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.625404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.785550 (E_RNA) where: Base-Base interactions energy: -398.810 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.003 local terms energy: -164.972724 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -558.000528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.000528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.061217 (E_RNA) where: Base-Base interactions energy: -394.123 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.286 local terms energy: -163.652630 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -543.612209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.612209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.686979 (E_RNA) where: Base-Base interactions energy: -386.274 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.308 local terms energy: -157.104905 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -522.688887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.688887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.288599 (E_RNA) where: Base-Base interactions energy: -379.557 where: short stacking energy: -142.351 Base-Backbone interact. energy: -0.177 local terms energy: -143.555461 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -44.355 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: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -530.037129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.037129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.185334 (E_RNA) where: Base-Base interactions energy: -381.907 where: short stacking energy: -149.470 Base-Backbone interact. energy: -0.001 local terms energy: -148.277222 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -46.707 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: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -512.766931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.766931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.305397 (E_RNA) where: Base-Base interactions energy: -369.183 where: short stacking energy: -146.232 Base-Backbone interact. energy: -0.002 local terms energy: -144.155399 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -520.279645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.279645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.648092 (E_RNA) where: Base-Base interactions energy: -371.531 where: short stacking energy: -143.616 Base-Backbone interact. energy: -0.160 local terms energy: -148.957246 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -506.884281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.884281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.992205 (E_RNA) where: Base-Base interactions energy: -361.101 where: short stacking energy: -140.759 Base-Backbone interact. energy: -0.170 local terms energy: -146.357040 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -448.724221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.724221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.516070 (E_RNA) where: Base-Base interactions energy: -332.167 where: short stacking energy: -121.194 Base-Backbone interact. energy: 0.059 local terms energy: -117.407912 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -33.137 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: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -483.568809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.568809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.836040 (E_RNA) where: Base-Base interactions energy: -335.189 where: short stacking energy: -124.028 Base-Backbone interact. energy: -0.005 local terms energy: -148.642481 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -555.329234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.329234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.502053 (E_RNA) where: Base-Base interactions energy: -397.600 where: short stacking energy: -151.651 Base-Backbone interact. energy: -0.042 local terms energy: -157.859996 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -552.308098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.308098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.312475 (E_RNA) where: Base-Base interactions energy: -386.162 where: short stacking energy: -153.675 Base-Backbone interact. energy: -0.003 local terms energy: -167.147509 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -537.486428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.486428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.603247 (E_RNA) where: Base-Base interactions energy: -381.099 where: short stacking energy: -149.301 Base-Backbone interact. energy: -0.003 local terms energy: -157.973570 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -535.265778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.265778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.442363 (E_RNA) where: Base-Base interactions energy: -379.654 where: short stacking energy: -147.240 Base-Backbone interact. energy: -0.292 local terms energy: -155.496708 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -48.561 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: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -528.186862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.186862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.264732 (E_RNA) where: Base-Base interactions energy: -374.195 where: short stacking energy: -147.512 Base-Backbone interact. energy: -0.050 local terms energy: -155.019299 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -515.068404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.068404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.312951 (E_RNA) where: Base-Base interactions energy: -382.420 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.016 local terms energy: -132.877196 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -48.835 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: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -509.710875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.710875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.179605 (E_RNA) where: Base-Base interactions energy: -359.736 where: short stacking energy: -138.092 Base-Backbone interact. energy: -0.064 local terms energy: -150.379676 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -507.481889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.481889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.816314 (E_RNA) where: Base-Base interactions energy: -368.370 where: short stacking energy: -144.590 Base-Backbone interact. energy: -0.002 local terms energy: -140.965122 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -488.987271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.987271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.291433 (E_RNA) where: Base-Base interactions energy: -352.470 where: short stacking energy: -131.926 Base-Backbone interact. energy: -0.002 local terms energy: -136.819883 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -409.372502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.372502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.594099 (E_RNA) where: Base-Base interactions energy: -310.820 where: short stacking energy: -120.825 Base-Backbone interact. energy: 0.082 local terms energy: -103.855594 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -10.163 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 5.222 (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: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -548.782034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.782034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.136501 (E_RNA) where: Base-Base interactions energy: -376.714 where: short stacking energy: -144.892 Base-Backbone interact. energy: -0.003 local terms energy: -172.419004 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -530.331846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.331846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.509328 (E_RNA) where: Base-Base interactions energy: -374.985 where: short stacking energy: -145.982 Base-Backbone interact. energy: -0.049 local terms energy: -155.476190 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -44.038 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: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -536.047012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.047012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.383888 (E_RNA) where: Base-Base interactions energy: -384.416 where: short stacking energy: -152.289 Base-Backbone interact. energy: -0.011 local terms energy: -151.987948 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -538.573529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.573529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.991848 (E_RNA) where: Base-Base interactions energy: -379.732 where: short stacking energy: -150.538 Base-Backbone interact. energy: -0.165 local terms energy: -159.094510 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -528.589520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.589520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.988233 (E_RNA) where: Base-Base interactions energy: -376.708 where: short stacking energy: -147.054 Base-Backbone interact. energy: -0.001 local terms energy: -152.279506 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -47.418 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: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -514.730287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.730287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.911234 (E_RNA) where: Base-Base interactions energy: -375.356 where: short stacking energy: -139.663 Base-Backbone interact. energy: -0.129 local terms energy: -139.426883 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -521.492979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.492979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.193743 (E_RNA) where: Base-Base interactions energy: -370.039 where: short stacking energy: -148.298 Base-Backbone interact. energy: -0.002 local terms energy: -152.152271 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -504.710642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.710642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.989029 (E_RNA) where: Base-Base interactions energy: -368.893 where: short stacking energy: -133.456 Base-Backbone interact. energy: -0.584 local terms energy: -135.511481 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -502.278774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.278774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.451517 (E_RNA) where: Base-Base interactions energy: -365.426 where: short stacking energy: -136.440 Base-Backbone interact. energy: -0.025 local terms energy: -137.389679 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -429.436449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.436449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.207301 (E_RNA) where: Base-Base interactions energy: -308.347 where: short stacking energy: -117.047 Base-Backbone interact. energy: -0.037 local terms energy: -122.823590 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 1.771 (S_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: 182 Temperature: 0.900000 Total energy: -560.040330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.040330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.597234 (E_RNA) where: Base-Base interactions energy: -401.979 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.002 local terms energy: -158.616017 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -544.076159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.076159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.412262 (E_RNA) where: Base-Base interactions energy: -385.879 where: short stacking energy: -149.702 Base-Backbone interact. energy: -0.245 local terms energy: -158.288543 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -47.465 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: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -544.005227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.005227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.687721 (E_RNA) where: Base-Base interactions energy: -382.430 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.005 local terms energy: -162.252163 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -539.028353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.028353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.278204 (E_RNA) where: Base-Base interactions energy: -384.667 where: short stacking energy: -146.791 Base-Backbone interact. energy: -0.001 local terms energy: -154.610370 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -525.921194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.921194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.037441 (E_RNA) where: Base-Base interactions energy: -373.020 where: short stacking energy: -142.542 Base-Backbone interact. energy: -0.000 local terms energy: -153.017147 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -520.423820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.423820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.829199 (E_RNA) where: Base-Base interactions energy: -368.926 where: short stacking energy: -146.403 Base-Backbone interact. energy: -0.041 local terms energy: -151.862187 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -505.732257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.732257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.827166 (E_RNA) where: Base-Base interactions energy: -371.241 where: short stacking energy: -144.387 Base-Backbone interact. energy: -0.004 local terms energy: -134.582938 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -501.667554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.667554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.049299 (E_RNA) where: Base-Base interactions energy: -356.804 where: short stacking energy: -143.949 Base-Backbone interact. energy: -0.020 local terms energy: -145.225296 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -490.377689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.377689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.706926 (E_RNA) where: Base-Base interactions energy: -347.053 where: short stacking energy: -130.144 Base-Backbone interact. energy: -0.289 local terms energy: -143.365190 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -434.081431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.081431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.978488 (E_RNA) where: Base-Base interactions energy: -304.958 where: short stacking energy: -108.693 Base-Backbone interact. energy: -0.445 local terms energy: -130.575501 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -552.745402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.745402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.034659 (E_RNA) where: Base-Base interactions energy: -392.713 where: short stacking energy: -153.030 Base-Backbone interact. energy: -0.001 local terms energy: -160.320220 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -51.620 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: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -554.807568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.807568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.227770 (E_RNA) where: Base-Base interactions energy: -392.286 where: short stacking energy: -157.133 Base-Backbone interact. energy: -0.368 local terms energy: -162.574496 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -543.017989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.017989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.157780 (E_RNA) where: Base-Base interactions energy: -380.842 where: short stacking energy: -152.584 Base-Backbone interact. energy: -0.042 local terms energy: -162.274104 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -48.560 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: 183 Temperature: 1.050000 Total energy: -532.265758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.265758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.882776 (E_RNA) where: Base-Base interactions energy: -376.497 where: short stacking energy: -150.571 Base-Backbone interact. energy: -0.575 local terms energy: -155.811433 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -48.263 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: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -518.479490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.479490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.801243 (E_RNA) where: Base-Base interactions energy: -356.339 where: short stacking energy: -138.149 Base-Backbone interact. energy: -0.040 local terms energy: -162.422059 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -42.738 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: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -515.711889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.711889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.204122 (E_RNA) where: Base-Base interactions energy: -368.264 where: short stacking energy: -144.679 Base-Backbone interact. energy: -0.158 local terms energy: -147.781877 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -43.406 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: 183 Temperature: 1.200000 Total energy: -511.638558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.638558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.998528 (E_RNA) where: Base-Base interactions energy: -373.477 where: short stacking energy: -140.624 Base-Backbone interact. energy: -0.179 local terms energy: -138.342129 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -501.177257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.177257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.394566 (E_RNA) where: Base-Base interactions energy: -367.926 where: short stacking energy: -139.104 Base-Backbone interact. energy: -0.098 local terms energy: -133.370308 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -45.953 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: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -497.648468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.648468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.013028 (E_RNA) where: Base-Base interactions energy: -364.028 where: short stacking energy: -137.999 Base-Backbone interact. energy: -0.164 local terms energy: -133.821642 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -43.356 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: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -453.687963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.687963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.913843 (E_RNA) where: Base-Base interactions energy: -335.635 where: short stacking energy: -122.133 Base-Backbone interact. energy: -0.105 local terms energy: -118.173667 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -40.604 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: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -554.032534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.032534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.586800 (E_RNA) where: Base-Base interactions energy: -387.735 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.053 local terms energy: -166.798693 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -52.009 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: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -558.931680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.931680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.078862 (E_RNA) where: Base-Base interactions energy: -399.472 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.001 local terms energy: -159.606104 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -533.782218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.782218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.268026 (E_RNA) where: Base-Base interactions energy: -380.856 where: short stacking energy: -144.438 Base-Backbone interact. energy: -0.351 local terms energy: -153.060733 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -535.961460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.961460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.320974 (E_RNA) where: Base-Base interactions energy: -382.771 where: short stacking energy: -150.005 Base-Backbone interact. energy: -0.124 local terms energy: -153.425485 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -523.680105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.680105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.926651 (E_RNA) where: Base-Base interactions energy: -376.369 where: short stacking energy: -139.974 Base-Backbone interact. energy: 0.374 local terms energy: -147.932193 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -524.901627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.901627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.133611 (E_RNA) where: Base-Base interactions energy: -369.926 where: short stacking energy: -145.402 Base-Backbone interact. energy: -0.041 local terms energy: -155.165777 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -504.474144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.474144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.921757 (E_RNA) where: Base-Base interactions energy: -363.122 where: short stacking energy: -139.015 Base-Backbone interact. energy: -0.079 local terms energy: -141.720316 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -41.398 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: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -500.666365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.666365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.860161 (E_RNA) where: Base-Base interactions energy: -369.687 where: short stacking energy: -138.820 Base-Backbone interact. energy: -0.065 local terms energy: -131.107576 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -41.799 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: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -478.746765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.746765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.149205 (E_RNA) where: Base-Base interactions energy: -355.209 where: short stacking energy: -134.208 Base-Backbone interact. energy: -0.007 local terms energy: -123.933631 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -483.791928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.791928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.775350 (E_RNA) where: Base-Base interactions energy: -346.654 where: short stacking energy: -133.300 Base-Backbone interact. energy: -0.581 local terms energy: -137.540360 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -44.479 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: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -549.531735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.531735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.058847 (E_RNA) where: Base-Base interactions energy: -381.546 where: short stacking energy: -151.044 Base-Backbone interact. energy: 0.099 local terms energy: -168.611541 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -48.690 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: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -541.204922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.204922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.550085 (E_RNA) where: Base-Base interactions energy: -382.633 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.032 local terms energy: -158.885084 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -534.735344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.735344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.117076 (E_RNA) where: Base-Base interactions energy: -378.701 where: short stacking energy: -142.049 Base-Backbone interact. energy: -0.235 local terms energy: -156.180718 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -47.713 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: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -533.598625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.598625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.842020 (E_RNA) where: Base-Base interactions energy: -380.719 where: short stacking energy: -152.325 Base-Backbone interact. energy: -0.157 local terms energy: -152.965699 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -513.554812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.554812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.874470 (E_RNA) where: Base-Base interactions energy: -370.149 where: short stacking energy: -139.265 Base-Backbone interact. energy: -0.242 local terms energy: -143.483848 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -47.798 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: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -527.724326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.724326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.780597 (E_RNA) where: Base-Base interactions energy: -383.277 where: short stacking energy: -147.135 Base-Backbone interact. energy: -0.039 local terms energy: -144.464228 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -46.307 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: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -502.393069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.393069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.770880 (E_RNA) where: Base-Base interactions energy: -357.673 where: short stacking energy: -131.219 Base-Backbone interact. energy: -0.031 local terms energy: -145.066493 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -501.130750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.130750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.035676 (E_RNA) where: Base-Base interactions energy: -360.301 where: short stacking energy: -142.544 Base-Backbone interact. energy: -0.049 local terms energy: -141.684881 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -495.138756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.138756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.080985 (E_RNA) where: Base-Base interactions energy: -354.022 where: short stacking energy: -148.365 Base-Backbone interact. energy: -0.015 local terms energy: -142.044576 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -467.573240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.573240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.996341 (E_RNA) where: Base-Base interactions energy: -340.143 where: short stacking energy: -135.279 Base-Backbone interact. energy: -0.069 local terms energy: -129.161340 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -558.473634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.473634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.876840 (E_RNA) where: Base-Base interactions energy: -387.298 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.010 local terms energy: -171.568842 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -544.478487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.478487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.792796 (E_RNA) where: Base-Base interactions energy: -379.007 where: short stacking energy: -147.235 Base-Backbone interact. energy: -0.004 local terms energy: -165.781647 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -533.074165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.074165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.436026 (E_RNA) where: Base-Base interactions energy: -387.417 where: short stacking energy: -152.893 Base-Backbone interact. energy: -0.096 local terms energy: -145.923320 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -538.868536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.868536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.012388 (E_RNA) where: Base-Base interactions energy: -388.925 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.009 local terms energy: -151.396175 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -529.873287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.873287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.087236 (E_RNA) where: Base-Base interactions energy: -376.902 where: short stacking energy: -148.192 Base-Backbone interact. energy: -0.000 local terms energy: -153.184572 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -507.277875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.277875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.270524 (E_RNA) where: Base-Base interactions energy: -360.144 where: short stacking energy: -137.487 Base-Backbone interact. energy: -0.042 local terms energy: -148.085112 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.993 (S_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: 186 Temperature: 1.200000 Total energy: -505.458746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.458746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.588165 (E_RNA) where: Base-Base interactions energy: -365.889 where: short stacking energy: -141.257 Base-Backbone interact. energy: -0.003 local terms energy: -139.696195 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -496.736582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.736582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.999958 (E_RNA) where: Base-Base interactions energy: -350.701 where: short stacking energy: -129.976 Base-Backbone interact. energy: -0.001 local terms energy: -146.298249 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -478.855885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.855885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.100326 (E_RNA) where: Base-Base interactions energy: -354.262 where: short stacking energy: -134.846 Base-Backbone interact. energy: 1.532 local terms energy: -127.010897 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -480.232805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.232805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.378808 (E_RNA) where: Base-Base interactions energy: -346.309 where: short stacking energy: -120.027 Base-Backbone interact. energy: -0.005 local terms energy: -134.064882 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -40.713 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: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -542.209758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.209758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.556295 (E_RNA) where: Base-Base interactions energy: -383.135 where: short stacking energy: -149.350 Base-Backbone interact. energy: -0.001 local terms energy: -159.420120 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -548.831740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.831740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.197440 (E_RNA) where: Base-Base interactions energy: -391.962 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.249 local terms energy: -156.986505 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -543.333453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.333453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.634456 (E_RNA) where: Base-Base interactions energy: -381.925 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.576 local terms energy: -161.133045 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -48.001 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: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -544.533265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.533265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.933703 (E_RNA) where: Base-Base interactions energy: -387.005 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.003 local terms energy: -157.925556 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -523.577553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.577553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.025985 (E_RNA) where: Base-Base interactions energy: -372.720 where: short stacking energy: -148.146 Base-Backbone interact. energy: -0.001 local terms energy: -151.304942 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -511.652416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.652416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.096764 (E_RNA) where: Base-Base interactions energy: -381.195 where: short stacking energy: -150.916 Base-Backbone interact. energy: -0.291 local terms energy: -130.610951 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -501.295722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.295722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.738262 (E_RNA) where: Base-Base interactions energy: -370.572 where: short stacking energy: -143.392 Base-Backbone interact. energy: -0.027 local terms energy: -131.138682 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -45.580 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: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -486.182697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.182697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.616581 (E_RNA) where: Base-Base interactions energy: -355.983 where: short stacking energy: -134.640 Base-Backbone interact. energy: -0.023 local terms energy: -131.038924 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.434 (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: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -491.018219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.018219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.291344 (E_RNA) where: Base-Base interactions energy: -346.113 where: short stacking energy: -127.207 Base-Backbone interact. energy: 2.141 local terms energy: -147.319422 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -42.733 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: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -481.387627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.387627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.246278 (E_RNA) where: Base-Base interactions energy: -346.120 where: short stacking energy: -130.459 Base-Backbone interact. energy: 0.582 local terms energy: -136.707598 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -547.002594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.002594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.278281 (E_RNA) where: Base-Base interactions energy: -380.999 where: short stacking energy: -150.901 Base-Backbone interact. energy: -0.119 local terms energy: -166.160242 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -550.335998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.335998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.577253 (E_RNA) where: Base-Base interactions energy: -388.658 where: short stacking energy: -149.059 Base-Backbone interact. energy: -0.000 local terms energy: -161.918287 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -47.201 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: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -539.126788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.126788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.210685 (E_RNA) where: Base-Base interactions energy: -379.004 where: short stacking energy: -148.700 Base-Backbone interact. energy: -0.578 local terms energy: -159.628386 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -48.443 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: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -544.899603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.899603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.239650 (E_RNA) where: Base-Base interactions energy: -384.955 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.043 local terms energy: -160.242335 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -526.735355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.735355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.139233 (E_RNA) where: Base-Base interactions energy: -373.441 where: short stacking energy: -153.258 Base-Backbone interact. energy: -0.014 local terms energy: -153.684588 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -524.752692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.752692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.856537 (E_RNA) where: Base-Base interactions energy: -380.925 where: short stacking energy: -148.031 Base-Backbone interact. energy: -0.003 local terms energy: -143.928919 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -488.460873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.460873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.894102 (E_RNA) where: Base-Base interactions energy: -343.308 where: short stacking energy: -128.298 Base-Backbone interact. energy: 0.220 local terms energy: -146.074376 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -494.707560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.707560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.224035 (E_RNA) where: Base-Base interactions energy: -358.511 where: short stacking energy: -139.090 Base-Backbone interact. energy: -0.415 local terms energy: -136.298340 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -41.985 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: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -493.168374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.168374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.395589 (E_RNA) where: Base-Base interactions energy: -346.172 where: short stacking energy: -135.329 Base-Backbone interact. energy: 1.713 local terms energy: -148.936217 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -488.844149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.844149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.050959 (E_RNA) where: Base-Base interactions energy: -349.915 where: short stacking energy: -127.209 Base-Backbone interact. energy: -0.054 local terms energy: -139.081967 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -40.737 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: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -543.769072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.769072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.909281 (E_RNA) where: Base-Base interactions energy: -382.305 where: short stacking energy: -146.829 Base-Backbone interact. energy: -0.022 local terms energy: -161.582225 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -543.122540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.122540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.746349 (E_RNA) where: Base-Base interactions energy: -392.007 where: short stacking energy: -154.044 Base-Backbone interact. energy: -0.036 local terms energy: -151.704251 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -48.921 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: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -534.812474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.812474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.136382 (E_RNA) where: Base-Base interactions energy: -378.386 where: short stacking energy: -144.874 Base-Backbone interact. energy: -0.001 local terms energy: -156.748832 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -521.300888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.300888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.934902 (E_RNA) where: Base-Base interactions energy: -374.548 where: short stacking energy: -144.572 Base-Backbone interact. energy: -0.072 local terms energy: -147.315340 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -45.270 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: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -514.439556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.439556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.882012 (E_RNA) where: Base-Base interactions energy: -370.089 where: short stacking energy: -143.490 Base-Backbone interact. energy: -0.000 local terms energy: -144.792162 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -534.305454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.305454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.625243 (E_RNA) where: Base-Base interactions energy: -377.146 where: short stacking energy: -151.788 Base-Backbone interact. energy: -0.011 local terms energy: -157.467890 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -492.053805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.053805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.323670 (E_RNA) where: Base-Base interactions energy: -358.404 where: short stacking energy: -135.090 Base-Backbone interact. energy: -0.001 local terms energy: -134.808962 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -503.050517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.050517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.174663 (E_RNA) where: Base-Base interactions energy: -358.087 where: short stacking energy: -139.746 Base-Backbone interact. energy: -0.066 local terms energy: -145.022066 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -44.348 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: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -484.491852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.491852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.072840 (E_RNA) where: Base-Base interactions energy: -356.159 where: short stacking energy: -138.322 Base-Backbone interact. energy: 0.407 local terms energy: -129.321000 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -462.542390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.542390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.320519 (E_RNA) where: Base-Base interactions energy: -340.018 where: short stacking energy: -122.955 Base-Backbone interact. energy: -0.309 local terms energy: -122.993615 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -554.672800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.672800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.853551 (E_RNA) where: Base-Base interactions energy: -391.112 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.004 local terms energy: -163.737338 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -542.683203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.683203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.891264 (E_RNA) where: Base-Base interactions energy: -394.482 where: short stacking energy: -155.697 Base-Backbone interact. energy: -0.010 local terms energy: -148.398807 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -539.192385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.192385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.391282 (E_RNA) where: Base-Base interactions energy: -383.175 where: short stacking energy: -153.821 Base-Backbone interact. energy: -0.242 local terms energy: -155.974646 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -530.708803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.708803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.215757 (E_RNA) where: Base-Base interactions energy: -372.158 where: short stacking energy: -145.218 Base-Backbone interact. energy: 0.418 local terms energy: -160.028745 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -528.503952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.503952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.612178 (E_RNA) where: Base-Base interactions energy: -382.044 where: short stacking energy: -153.043 Base-Backbone interact. energy: -0.002 local terms energy: -146.565991 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -50.324 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: 190 Temperature: 1.150000 Total energy: -513.583254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.583254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.127587 (E_RNA) where: Base-Base interactions energy: -368.170 where: short stacking energy: -147.219 Base-Backbone interact. energy: -0.046 local terms energy: -145.911664 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -509.107946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.107946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.148495 (E_RNA) where: Base-Base interactions energy: -361.048 where: short stacking energy: -136.653 Base-Backbone interact. energy: -0.222 local terms energy: -147.878760 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -45.426 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: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -483.485002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.485002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.253346 (E_RNA) where: Base-Base interactions energy: -340.177 where: short stacking energy: -122.429 Base-Backbone interact. energy: -0.486 local terms energy: -143.590130 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -494.566731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.566731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.816493 (E_RNA) where: Base-Base interactions energy: -359.163 where: short stacking energy: -147.092 Base-Backbone interact. energy: 0.191 local terms energy: -136.844791 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -45.769 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: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -470.069546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.069546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.655479 (E_RNA) where: Base-Base interactions energy: -344.375 where: short stacking energy: -129.323 Base-Backbone interact. energy: -0.494 local terms energy: -125.786650 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -565.391686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.391686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.686382 (E_RNA) where: Base-Base interactions energy: -394.754 where: short stacking energy: -157.163 Base-Backbone interact. energy: -0.586 local terms energy: -170.345809 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -550.568833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.568833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.745919 (E_RNA) where: Base-Base interactions energy: -384.459 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.717 local terms energy: -165.569453 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.393 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: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -548.525209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.525209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.995287 (E_RNA) where: Base-Base interactions energy: -388.841 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.007 local terms energy: -160.147995 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -532.136951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.136951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.372174 (E_RNA) where: Base-Base interactions energy: -378.869 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.578 local terms energy: -152.925111 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -535.560108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.560108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.748234 (E_RNA) where: Base-Base interactions energy: -378.894 where: short stacking energy: -149.093 Base-Backbone interact. energy: -0.124 local terms energy: -156.730285 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -513.007560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.007560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.858463 (E_RNA) where: Base-Base interactions energy: -369.822 where: short stacking energy: -142.861 Base-Backbone interact. energy: -0.008 local terms energy: -144.028610 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -505.966927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.966927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.215140 (E_RNA) where: Base-Base interactions energy: -362.478 where: short stacking energy: -141.937 Base-Backbone interact. energy: 2.403 local terms energy: -146.140842 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -44.778 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: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -501.163785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.163785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.663895 (E_RNA) where: Base-Base interactions energy: -359.788 where: short stacking energy: -142.747 Base-Backbone interact. energy: -0.722 local terms energy: -141.153123 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -45.428 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: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -480.554131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.554131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.237083 (E_RNA) where: Base-Base interactions energy: -340.627 where: short stacking energy: -131.628 Base-Backbone interact. energy: -0.149 local terms energy: -141.477848 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -487.733931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.733931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.114232 (E_RNA) where: Base-Base interactions energy: -362.740 where: short stacking energy: -137.178 Base-Backbone interact. energy: -0.244 local terms energy: -125.129574 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -40.647 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: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -556.340951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.340951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.495407 (E_RNA) where: Base-Base interactions energy: -396.995 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.045 local terms energy: -159.455246 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -51.770 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: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -559.557112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.557112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.115574 (E_RNA) where: Base-Base interactions energy: -395.987 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.004 local terms energy: -164.125128 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -51.049 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: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -543.002575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.002575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.080684 (E_RNA) where: Base-Base interactions energy: -391.306 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.000 local terms energy: -151.774125 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -529.735164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.735164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.264189 (E_RNA) where: Base-Base interactions energy: -385.087 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.018 local terms energy: -145.158981 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -526.905621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.905621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.164902 (E_RNA) where: Base-Base interactions energy: -374.900 where: short stacking energy: -146.281 Base-Backbone interact. energy: -0.317 local terms energy: -151.947120 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -508.323355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.323355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.622884 (E_RNA) where: Base-Base interactions energy: -374.268 where: short stacking energy: -151.742 Base-Backbone interact. energy: -0.056 local terms energy: -134.299280 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -46.031 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: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -511.235537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.235537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.931142 (E_RNA) where: Base-Base interactions energy: -355.484 where: short stacking energy: -138.240 Base-Backbone interact. energy: -0.299 local terms energy: -156.148006 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -46.272 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: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -502.727792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.727792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.827737 (E_RNA) where: Base-Base interactions energy: -367.545 where: short stacking energy: -143.346 Base-Backbone interact. energy: -0.013 local terms energy: -135.269790 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -495.322703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.322703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.076151 (E_RNA) where: Base-Base interactions energy: -362.364 where: short stacking energy: -137.351 Base-Backbone interact. energy: 0.717 local terms energy: -134.430035 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -495.704470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.704470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.394105 (E_RNA) where: Base-Base interactions energy: -350.729 where: short stacking energy: -141.376 Base-Backbone interact. energy: -0.001 local terms energy: -145.663948 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -47.955 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: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -562.310010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.310010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.623387 (E_RNA) where: Base-Base interactions energy: -391.828 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.001 local terms energy: -170.794094 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -549.302021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.302021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.414899 (E_RNA) where: Base-Base interactions energy: -382.177 where: short stacking energy: -149.091 Base-Backbone interact. energy: -0.024 local terms energy: -167.214410 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.295 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: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -545.753281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.753281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.199964 (E_RNA) where: Base-Base interactions energy: -390.474 where: short stacking energy: -155.510 Base-Backbone interact. energy: -0.010 local terms energy: -155.715467 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -46.271 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: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -553.157940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.157940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.259191 (E_RNA) where: Base-Base interactions energy: -391.342 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.006 local terms energy: -161.911225 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.729 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: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -526.022414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.022414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.299587 (E_RNA) where: Base-Base interactions energy: -377.952 where: short stacking energy: -145.978 Base-Backbone interact. energy: -0.004 local terms energy: -148.343906 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -529.221878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.221878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.613943 (E_RNA) where: Base-Base interactions energy: -386.480 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.001 local terms energy: -143.132649 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -510.862147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.862147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.187642 (E_RNA) where: Base-Base interactions energy: -369.374 where: short stacking energy: -143.824 Base-Backbone interact. energy: -0.412 local terms energy: -141.401882 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -519.080031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.080031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.441523 (E_RNA) where: Base-Base interactions energy: -375.461 where: short stacking energy: -146.452 Base-Backbone interact. energy: 0.197 local terms energy: -144.176836 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -477.983695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.983695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.387923 (E_RNA) where: Base-Base interactions energy: -343.815 where: short stacking energy: -125.015 Base-Backbone interact. energy: -0.359 local terms energy: -134.213813 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -494.540195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.540195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.957964 (E_RNA) where: Base-Base interactions energy: -362.366 where: short stacking energy: -144.217 Base-Backbone interact. energy: -0.001 local terms energy: -132.591409 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -565.999936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.999936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.446953 (E_RNA) where: Base-Base interactions energy: -401.906 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.009 local terms energy: -164.532304 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -51.884 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: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -549.277174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.277174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.584810 (E_RNA) where: Base-Base interactions energy: -381.698 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.002 local terms energy: -167.884482 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -47.755 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: 194 Temperature: 1.000000 Total energy: -549.347553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.347553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.412331 (E_RNA) where: Base-Base interactions energy: -394.958 where: short stacking energy: -151.772 Base-Backbone interact. energy: -0.291 local terms energy: -154.163204 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -529.117169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.117169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.697127 (E_RNA) where: Base-Base interactions energy: -377.435 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.009 local terms energy: -156.711503 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -527.128984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.128984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.650629 (E_RNA) where: Base-Base interactions energy: -379.678 where: short stacking energy: -143.824 Base-Backbone interact. energy: -0.105 local terms energy: -147.867886 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -508.694018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.694018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.904289 (E_RNA) where: Base-Base interactions energy: -377.885 where: short stacking energy: -141.053 Base-Backbone interact. energy: -0.004 local terms energy: -131.015333 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -509.173094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.173094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.311889 (E_RNA) where: Base-Base interactions energy: -372.674 where: short stacking energy: -142.335 Base-Backbone interact. energy: -0.157 local terms energy: -136.481187 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -496.800174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.800174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.227499 (E_RNA) where: Base-Base interactions energy: -361.467 where: short stacking energy: -142.491 Base-Backbone interact. energy: -0.239 local terms energy: -135.521322 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -46.359 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: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -489.274136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.274136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.518489 (E_RNA) where: Base-Base interactions energy: -354.256 where: short stacking energy: -135.701 Base-Backbone interact. energy: -0.337 local terms energy: -134.925713 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -45.261 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: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -481.281105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.281105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.743620 (E_RNA) where: Base-Base interactions energy: -351.419 where: short stacking energy: -131.645 Base-Backbone interact. energy: -0.001 local terms energy: -130.324070 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -554.994172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.994172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.113226 (E_RNA) where: Base-Base interactions energy: -401.339 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.043 local terms energy: -153.731396 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -52.286 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: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -549.500039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.500039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.675259 (E_RNA) where: Base-Base interactions energy: -386.656 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.003 local terms energy: -163.015813 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -542.731308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.731308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.920697 (E_RNA) where: Base-Base interactions energy: -391.245 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.004 local terms energy: -151.671553 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -545.645851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.645851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.016455 (E_RNA) where: Base-Base interactions energy: -387.750 where: short stacking energy: -149.521 Base-Backbone interact. energy: -0.049 local terms energy: -158.217233 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -50.854 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: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -529.583988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.583988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.969657 (E_RNA) where: Base-Base interactions energy: -379.135 where: short stacking energy: -147.927 Base-Backbone interact. energy: -0.004 local terms energy: -150.829977 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -499.856217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.856217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.064934 (E_RNA) where: Base-Base interactions energy: -361.933 where: short stacking energy: -138.300 Base-Backbone interact. energy: -0.215 local terms energy: -137.916534 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -504.565743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.565743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.817050 (E_RNA) where: Base-Base interactions energy: -361.732 where: short stacking energy: -142.951 Base-Backbone interact. energy: -0.097 local terms energy: -143.103467 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -491.837185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.837185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.442604 (E_RNA) where: Base-Base interactions energy: -348.498 where: short stacking energy: -133.150 Base-Backbone interact. energy: -0.160 local terms energy: -143.784596 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -43.164 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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -480.897015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.897015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.151525 (E_RNA) where: Base-Base interactions energy: -339.546 where: short stacking energy: -130.073 Base-Backbone interact. energy: -0.001 local terms energy: -141.604548 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -44.365 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: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -476.502782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.502782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.967416 (E_RNA) where: Base-Base interactions energy: -352.226 where: short stacking energy: -132.132 Base-Backbone interact. energy: 0.136 local terms energy: -124.876725 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -39.121 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: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -558.326085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.326085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.454448 (E_RNA) where: Base-Base interactions energy: -393.175 where: short stacking energy: -152.073 Base-Backbone interact. energy: -0.010 local terms energy: -165.310803 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -549.316313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.316313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.450576 (E_RNA) where: Base-Base interactions energy: -398.480 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.003 local terms energy: -150.967466 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -555.834730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.834730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.295356 (E_RNA) where: Base-Base interactions energy: -388.618 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.489 local terms energy: -167.692326 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -539.936199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.936199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.959065 (E_RNA) where: Base-Base interactions energy: -393.795 where: short stacking energy: -152.894 Base-Backbone interact. energy: -0.000 local terms energy: -146.163496 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -502.935651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.935651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.689898 (E_RNA) where: Base-Base interactions energy: -361.547 where: short stacking energy: -136.805 Base-Backbone interact. energy: -0.284 local terms energy: -141.859125 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -44.688 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: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -512.307336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.307336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.401527 (E_RNA) where: Base-Base interactions energy: -362.377 where: short stacking energy: -136.646 Base-Backbone interact. energy: -0.043 local terms energy: -149.981396 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -504.070887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.070887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.536162 (E_RNA) where: Base-Base interactions energy: -375.767 where: short stacking energy: -140.371 Base-Backbone interact. energy: -0.001 local terms energy: -128.768361 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -45.358 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: 196 Temperature: 1.250000 Total energy: -487.488265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.488265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.922384 (E_RNA) where: Base-Base interactions energy: -358.925 where: short stacking energy: -133.663 Base-Backbone interact. energy: 1.511 local terms energy: -130.508610 where: bonds (distance) C4'-P energy: -9.979 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -43.175 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: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -468.950894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.950894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.388769 (E_RNA) where: Base-Base interactions energy: -340.574 where: short stacking energy: -120.609 Base-Backbone interact. energy: -0.045 local terms energy: -128.769853 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -40.424 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: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -475.424331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.424331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.986437 (E_RNA) where: Base-Base interactions energy: -354.055 where: short stacking energy: -133.224 Base-Backbone interact. energy: -0.003 local terms energy: -121.928854 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -558.417860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.417860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.570038 (E_RNA) where: Base-Base interactions energy: -394.096 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.017 local terms energy: -164.457445 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -538.334814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.334814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.504144 (E_RNA) where: Base-Base interactions energy: -377.436 where: short stacking energy: -147.118 Base-Backbone interact. energy: -0.008 local terms energy: -161.059469 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -546.106544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.106544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.239644 (E_RNA) where: Base-Base interactions energy: -390.128 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.025 local terms energy: -156.085843 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -535.558271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.558271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.998328 (E_RNA) where: Base-Base interactions energy: -374.012 where: short stacking energy: -144.601 Base-Backbone interact. energy: -0.006 local terms energy: -161.980621 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -48.590 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: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -526.882959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.882959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.122553 (E_RNA) where: Base-Base interactions energy: -381.418 where: short stacking energy: -149.336 Base-Backbone interact. energy: -0.319 local terms energy: -145.385548 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -509.766014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.766014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.947237 (E_RNA) where: Base-Base interactions energy: -372.586 where: short stacking energy: -139.147 Base-Backbone interact. energy: -0.130 local terms energy: -137.669197 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -509.418395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.418395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.066835 (E_RNA) where: Base-Base interactions energy: -367.169 where: short stacking energy: -136.494 Base-Backbone interact. energy: -0.005 local terms energy: -142.892830 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -491.255247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.255247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.832189 (E_RNA) where: Base-Base interactions energy: -356.183 where: short stacking energy: -140.011 Base-Backbone interact. energy: -0.087 local terms energy: -135.666546 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.577 (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: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -485.348044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.348044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.703216 (E_RNA) where: Base-Base interactions energy: -347.271 where: short stacking energy: -128.075 Base-Backbone interact. energy: 0.139 local terms energy: -139.168339 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.355 (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: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -489.540746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.540746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.174887 (E_RNA) where: Base-Base interactions energy: -358.418 where: short stacking energy: -132.575 Base-Backbone interact. energy: 0.179 local terms energy: -131.935701 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -45.134 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: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -560.614757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.614757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.787747 (E_RNA) where: Base-Base interactions energy: -388.933 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.161 local terms energy: -171.693383 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -542.263829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.263829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.719847 (E_RNA) where: Base-Base interactions energy: -393.281 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.021 local terms energy: -149.417710 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -45.608 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: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -531.170672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.170672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.639880 (E_RNA) where: Base-Base interactions energy: -384.589 where: short stacking energy: -150.855 Base-Backbone interact. energy: -0.029 local terms energy: -147.787945 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -541.944995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.944995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.159925 (E_RNA) where: Base-Base interactions energy: -381.198 where: short stacking energy: -147.256 Base-Backbone interact. energy: -0.001 local terms energy: -160.961004 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -47.325 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: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -521.657120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.657120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.686429 (E_RNA) where: Base-Base interactions energy: -374.555 where: short stacking energy: -151.701 Base-Backbone interact. energy: -0.008 local terms energy: -147.123549 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -512.364170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.364170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.644757 (E_RNA) where: Base-Base interactions energy: -370.117 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.027 local terms energy: -142.501233 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -46.565 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: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -500.616181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.616181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.353982 (E_RNA) where: Base-Base interactions energy: -362.759 where: short stacking energy: -140.518 Base-Backbone interact. energy: -0.246 local terms energy: -138.683470 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -492.316978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.316978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.315640 (E_RNA) where: Base-Base interactions energy: -353.323 where: short stacking energy: -139.741 Base-Backbone interact. energy: -0.002 local terms energy: -139.990888 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -47.578 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: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -497.281935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.281935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.661603 (E_RNA) where: Base-Base interactions energy: -358.756 where: short stacking energy: -138.532 Base-Backbone interact. energy: -0.002 local terms energy: -138.904055 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -46.547 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: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -480.051424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.051424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.988207 (E_RNA) where: Base-Base interactions energy: -341.844 where: short stacking energy: -133.693 Base-Backbone interact. energy: -0.010 local terms energy: -145.018917 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.884 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -550.119241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.119241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.659751 (E_RNA) where: Base-Base interactions energy: -383.650 where: short stacking energy: -150.613 Base-Backbone interact. energy: -0.041 local terms energy: -166.968151 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -543.350992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.350992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.618260 (E_RNA) where: Base-Base interactions energy: -398.216 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.002 local terms energy: -145.400135 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -47.615 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: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -542.248364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.248364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.572903 (E_RNA) where: Base-Base interactions energy: -386.870 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.061 local terms energy: -155.641421 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -530.030497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.030497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.227111 (E_RNA) where: Base-Base interactions energy: -375.525 where: short stacking energy: -149.647 Base-Backbone interact. energy: -0.032 local terms energy: -154.724156 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -528.983342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.983342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.672591 (E_RNA) where: Base-Base interactions energy: -376.290 where: short stacking energy: -146.892 Base-Backbone interact. energy: -0.001 local terms energy: -153.381609 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -517.513432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.513432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.583056 (E_RNA) where: Base-Base interactions energy: -368.436 where: short stacking energy: -136.733 Base-Backbone interact. energy: -0.007 local terms energy: -149.140285 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -45.258 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: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -509.230449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.230449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.375647 (E_RNA) where: Base-Base interactions energy: -361.397 where: short stacking energy: -141.994 Base-Backbone interact. energy: -0.001 local terms energy: -150.933902 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.956 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -509.278525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.278525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.790904 (E_RNA) where: Base-Base interactions energy: -367.834 where: short stacking energy: -142.063 Base-Backbone interact. energy: -0.012 local terms energy: -141.944968 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -494.713245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.713245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.646983 (E_RNA) where: Base-Base interactions energy: -361.315 where: short stacking energy: -136.029 Base-Backbone interact. energy: -0.006 local terms energy: -134.325190 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -466.325059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.325059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.476700 (E_RNA) where: Base-Base interactions energy: -328.872 where: short stacking energy: -127.430 Base-Backbone interact. energy: -0.120 local terms energy: -138.485068 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -557.287084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.287084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.683159 (E_RNA) where: Base-Base interactions energy: -390.599 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.003 local terms energy: -167.081005 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -540.050424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.050424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.301563 (E_RNA) where: Base-Base interactions energy: -386.237 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.172 local terms energy: -153.892138 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -46.275 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: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -540.874377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.874377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.015399 (E_RNA) where: Base-Base interactions energy: -386.637 where: short stacking energy: -151.930 Base-Backbone interact. energy: -0.000 local terms energy: -154.649497 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -533.313069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.313069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.638563 (E_RNA) where: Base-Base interactions energy: -376.723 where: short stacking energy: -146.590 Base-Backbone interact. energy: -0.105 local terms energy: -156.810530 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -524.095790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.095790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.370352 (E_RNA) where: Base-Base interactions energy: -376.167 where: short stacking energy: -142.481 Base-Backbone interact. energy: -0.002 local terms energy: -148.201805 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -525.536431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.536431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.577182 (E_RNA) where: Base-Base interactions energy: -377.802 where: short stacking energy: -147.504 Base-Backbone interact. energy: -0.001 local terms energy: -147.773918 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -45.940 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: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -500.095681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.095681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.566159 (E_RNA) where: Base-Base interactions energy: -362.882 where: short stacking energy: -135.504 Base-Backbone interact. energy: -0.013 local terms energy: -137.670314 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -40.484 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: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -498.492381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.492381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.262100 (E_RNA) where: Base-Base interactions energy: -351.369 where: short stacking energy: -141.577 Base-Backbone interact. energy: -0.041 local terms energy: -147.852337 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -45.331 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: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -487.404438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.404438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.983502 (E_RNA) where: Base-Base interactions energy: -356.558 where: short stacking energy: -137.700 Base-Backbone interact. energy: -0.067 local terms energy: -131.358875 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -41.854 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: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -455.728128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.728128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.870368 (E_RNA) where: Base-Base interactions energy: -346.742 where: short stacking energy: -135.519 Base-Backbone interact. energy: -0.031 local terms energy: -109.098319 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -43.120 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: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -551.229121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.229121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.408629 (E_RNA) where: Base-Base interactions energy: -396.992 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.290 local terms energy: -154.127353 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -545.766885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.766885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.911926 (E_RNA) where: Base-Base interactions energy: -394.955 where: short stacking energy: -153.337 Base-Backbone interact. energy: -0.026 local terms energy: -150.931661 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -48.254 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: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -548.493032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.493032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.662094 (E_RNA) where: Base-Base interactions energy: -386.790 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.158 local terms energy: -161.714405 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -527.248204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.248204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.600032 (E_RNA) where: Base-Base interactions energy: -378.630 where: short stacking energy: -144.489 Base-Backbone interact. energy: -0.002 local terms energy: -148.968787 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -531.558467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.558467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.826444 (E_RNA) where: Base-Base interactions energy: -378.914 where: short stacking energy: -142.928 Base-Backbone interact. energy: -0.002 local terms energy: -153.845929 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -523.719242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.719242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.063707 (E_RNA) where: Base-Base interactions energy: -362.650 where: short stacking energy: -140.382 Base-Backbone interact. energy: -0.020 local terms energy: -161.393721 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -506.736373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.736373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.896579 (E_RNA) where: Base-Base interactions energy: -357.116 where: short stacking energy: -131.705 Base-Backbone interact. energy: -0.241 local terms energy: -149.539475 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -490.916582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.916582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.173089 (E_RNA) where: Base-Base interactions energy: -353.875 where: short stacking energy: -138.430 Base-Backbone interact. energy: -0.025 local terms energy: -137.273121 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -504.741998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.741998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.865270 (E_RNA) where: Base-Base interactions energy: -359.983 where: short stacking energy: -134.124 Base-Backbone interact. energy: -0.214 local terms energy: -144.668827 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -42.527 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: 201 Temperature: 1.350000 Total energy: -464.035951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.035951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.149308 (E_RNA) where: Base-Base interactions energy: -345.123 where: short stacking energy: -125.374 Base-Backbone interact. energy: -0.453 local terms energy: -118.574164 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -43.017 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -561.739046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.739046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.015015 (E_RNA) where: Base-Base interactions energy: -393.882 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.005 local terms energy: -168.128119 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -49.128 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: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -540.748833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.748833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.979723 (E_RNA) where: Base-Base interactions energy: -387.598 where: short stacking energy: -146.666 Base-Backbone interact. energy: -0.294 local terms energy: -153.181951 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.231 (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: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -536.425772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.425772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.775527 (E_RNA) where: Base-Base interactions energy: -383.058 where: short stacking energy: -149.735 Base-Backbone interact. energy: -0.004 local terms energy: -153.713752 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -47.204 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: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -537.242738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.242738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.852445 (E_RNA) where: Base-Base interactions energy: -390.014 where: short stacking energy: -146.757 Base-Backbone interact. energy: -0.009 local terms energy: -147.829550 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -47.089 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: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -517.882718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.882718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.140467 (E_RNA) where: Base-Base interactions energy: -368.449 where: short stacking energy: -136.814 Base-Backbone interact. energy: -0.005 local terms energy: -149.841985 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -517.076157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.076157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.628046 (E_RNA) where: Base-Base interactions energy: -374.929 where: short stacking energy: -147.713 Base-Backbone interact. energy: -0.663 local terms energy: -143.016488 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -522.172717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.172717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.637182 (E_RNA) where: Base-Base interactions energy: -374.295 where: short stacking energy: -149.947 Base-Backbone interact. energy: -0.001 local terms energy: -148.341773 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -493.578047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.578047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.086909 (E_RNA) where: Base-Base interactions energy: -365.569 where: short stacking energy: -140.961 Base-Backbone interact. energy: -0.127 local terms energy: -128.391547 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -484.462223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.462223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.277673 (E_RNA) where: Base-Base interactions energy: -352.495 where: short stacking energy: -135.325 Base-Backbone interact. energy: -0.001 local terms energy: -132.781432 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -40.751 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: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -456.277114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.277114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.997923 (E_RNA) where: Base-Base interactions energy: -332.097 where: short stacking energy: -121.558 Base-Backbone interact. energy: -0.136 local terms energy: -124.764314 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -550.882515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.882515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.916409 (E_RNA) where: Base-Base interactions energy: -394.472 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.001 local terms energy: -156.443089 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -531.335742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.335742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.682425 (E_RNA) where: Base-Base interactions energy: -377.012 where: short stacking energy: -151.020 Base-Backbone interact. energy: -0.058 local terms energy: -154.612295 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -540.915060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.915060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.958269 (E_RNA) where: Base-Base interactions energy: -384.883 where: short stacking energy: -147.865 Base-Backbone interact. energy: -0.335 local terms energy: -156.432182 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -537.886402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.886402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.487151 (E_RNA) where: Base-Base interactions energy: -380.631 where: short stacking energy: -143.248 Base-Backbone interact. energy: 0.540 local terms energy: -158.396221 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -531.679139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.679139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.227773 (E_RNA) where: Base-Base interactions energy: -369.900 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.000 local terms energy: -162.327500 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -517.284795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.284795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.549224 (E_RNA) where: Base-Base interactions energy: -373.011 where: short stacking energy: -142.625 Base-Backbone interact. energy: -0.135 local terms energy: -144.403598 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -504.475671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.475671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.840782 (E_RNA) where: Base-Base interactions energy: -366.057 where: short stacking energy: -145.028 Base-Backbone interact. energy: -0.197 local terms energy: -138.586799 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -46.980 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: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -501.502244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.502244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.859106 (E_RNA) where: Base-Base interactions energy: -364.302 where: short stacking energy: -145.817 Base-Backbone interact. energy: -0.081 local terms energy: -137.476463 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -482.004842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.004842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.420892 (E_RNA) where: Base-Base interactions energy: -344.915 where: short stacking energy: -132.823 Base-Backbone interact. energy: -0.057 local terms energy: -137.544646 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -43.462 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -495.479161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.479161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.612646 (E_RNA) where: Base-Base interactions energy: -370.167 where: short stacking energy: -141.577 Base-Backbone interact. energy: -0.005 local terms energy: -125.440383 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -554.893338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.893338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.003935 (E_RNA) where: Base-Base interactions energy: -393.501 where: short stacking energy: -152.100 Base-Backbone interact. energy: -0.035 local terms energy: -161.467542 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -528.726366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.726366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.822342 (E_RNA) where: Base-Base interactions energy: -376.653 where: short stacking energy: -148.090 Base-Backbone interact. energy: -0.002 local terms energy: -152.167443 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -45.183 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: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -542.689645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.689645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.078013 (E_RNA) where: Base-Base interactions energy: -395.852 where: short stacking energy: -151.769 Base-Backbone interact. energy: -0.254 local terms energy: -148.216237 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -514.943382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.943382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.068558 (E_RNA) where: Base-Base interactions energy: -374.560 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.048 local terms energy: -140.747692 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -531.928824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.928824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.389041 (E_RNA) where: Base-Base interactions energy: -378.847 where: short stacking energy: -149.183 Base-Backbone interact. energy: -0.002 local terms energy: -153.540224 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -513.663954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.663954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.969293 (E_RNA) where: Base-Base interactions energy: -367.914 where: short stacking energy: -145.589 Base-Backbone interact. energy: -0.007 local terms energy: -146.048306 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -499.326676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.326676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.926792 (E_RNA) where: Base-Base interactions energy: -351.029 where: short stacking energy: -136.581 Base-Backbone interact. energy: -0.021 local terms energy: -148.876709 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -499.751489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.751489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.037567 (E_RNA) where: Base-Base interactions energy: -362.599 where: short stacking energy: -138.002 Base-Backbone interact. energy: -0.006 local terms energy: -137.432698 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -487.172107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.172107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.521581 (E_RNA) where: Base-Base interactions energy: -348.697 where: short stacking energy: -130.722 Base-Backbone interact. energy: -0.291 local terms energy: -139.036155 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -482.298858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.298858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.821342 (E_RNA) where: Base-Base interactions energy: -354.432 where: short stacking energy: -132.541 Base-Backbone interact. energy: -0.376 local terms energy: -128.900619 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -550.172348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.172348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.352473 (E_RNA) where: Base-Base interactions energy: -390.839 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.632 local terms energy: -158.881876 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -551.597406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.597406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.760766 (E_RNA) where: Base-Base interactions energy: -391.876 where: short stacking energy: -151.629 Base-Backbone interact. energy: -0.019 local terms energy: -160.100087 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -529.059807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.059807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.716143 (E_RNA) where: Base-Base interactions energy: -371.500 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.002 local terms energy: -158.214568 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -539.683505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.683505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.951027 (E_RNA) where: Base-Base interactions energy: -380.501 where: short stacking energy: -150.330 Base-Backbone interact. energy: -0.007 local terms energy: -159.442665 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -525.389388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.389388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.616052 (E_RNA) where: Base-Base interactions energy: -378.387 where: short stacking energy: -145.500 Base-Backbone interact. energy: -0.168 local terms energy: -148.858499 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -528.730096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.730096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.105579 (E_RNA) where: Base-Base interactions energy: -386.228 where: short stacking energy: -155.464 Base-Backbone interact. energy: -0.001 local terms energy: -142.876904 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -49.859 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: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -501.847930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.847930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.195959 (E_RNA) where: Base-Base interactions energy: -366.552 where: short stacking energy: -139.786 Base-Backbone interact. energy: -0.048 local terms energy: -135.651833 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -514.145803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.145803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.502637 (E_RNA) where: Base-Base interactions energy: -365.606 where: short stacking energy: -142.155 Base-Backbone interact. energy: -0.332 local terms energy: -148.565077 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -486.322071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.322071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.304445 (E_RNA) where: Base-Base interactions energy: -361.574 where: short stacking energy: -143.860 Base-Backbone interact. energy: -0.002 local terms energy: -126.907372 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -494.147089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.147089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.876131 (E_RNA) where: Base-Base interactions energy: -362.894 where: short stacking energy: -143.543 Base-Backbone interact. energy: -0.257 local terms energy: -131.725088 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -550.764068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.764068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.256655 (E_RNA) where: Base-Base interactions energy: -387.590 where: short stacking energy: -155.463 Base-Backbone interact. energy: -0.017 local terms energy: -163.649186 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -46.370 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: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -546.925246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.925246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.105229 (E_RNA) where: Base-Base interactions energy: -386.831 where: short stacking energy: -156.350 Base-Backbone interact. energy: 0.716 local terms energy: -160.990421 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -543.571427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.571427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.985081 (E_RNA) where: Base-Base interactions energy: -389.318 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.001 local terms energy: -154.665958 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -537.167419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.167419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.531864 (E_RNA) where: Base-Base interactions energy: -377.801 where: short stacking energy: -145.581 Base-Backbone interact. energy: -0.001 local terms energy: -159.730107 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -527.318285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.318285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.622200 (E_RNA) where: Base-Base interactions energy: -378.765 where: short stacking energy: -148.223 Base-Backbone interact. energy: -0.002 local terms energy: -148.855051 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -521.772436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.772436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.596925 (E_RNA) where: Base-Base interactions energy: -369.987 where: short stacking energy: -140.971 Base-Backbone interact. energy: -0.010 local terms energy: -153.426150 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -516.496713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.496713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.764067 (E_RNA) where: Base-Base interactions energy: -355.719 where: short stacking energy: -141.589 Base-Backbone interact. energy: -0.017 local terms energy: -161.027983 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -50.398 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: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -497.968440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.968440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.173256 (E_RNA) where: Base-Base interactions energy: -354.557 where: short stacking energy: -136.368 Base-Backbone interact. energy: -0.049 local terms energy: -143.566844 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -481.496780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.496780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.903291 (E_RNA) where: Base-Base interactions energy: -349.392 where: short stacking energy: -132.678 Base-Backbone interact. energy: -0.043 local terms energy: -132.468378 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -42.692 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: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -480.753536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.753536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.068813 (E_RNA) where: Base-Base interactions energy: -339.941 where: short stacking energy: -129.894 Base-Backbone interact. energy: -0.004 local terms energy: -141.123217 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -555.806711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.806711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.021011 (E_RNA) where: Base-Base interactions energy: -394.488 where: short stacking energy: -153.186 Base-Backbone interact. energy: -0.130 local terms energy: -161.402740 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -547.617200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.617200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.832931 (E_RNA) where: Base-Base interactions energy: -392.772 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.002 local terms energy: -155.058266 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -543.119348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.119348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.384135 (E_RNA) where: Base-Base interactions energy: -386.179 where: short stacking energy: -155.557 Base-Backbone interact. energy: 0.225 local terms energy: -157.917798 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -539.964007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.964007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.185213 (E_RNA) where: Base-Base interactions energy: -385.419 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.089 local terms energy: -154.676706 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -516.576842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.576842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.763177 (E_RNA) where: Base-Base interactions energy: -370.589 where: short stacking energy: -140.303 Base-Backbone interact. energy: -0.007 local terms energy: -146.166677 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -499.645190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.645190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.799271 (E_RNA) where: Base-Base interactions energy: -359.573 where: short stacking energy: -141.279 Base-Backbone interact. energy: -0.012 local terms energy: -140.594755 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -528.221351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.221351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.393007 (E_RNA) where: Base-Base interactions energy: -375.062 where: short stacking energy: -148.490 Base-Backbone interact. energy: -0.146 local terms energy: -153.364147 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.172 (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: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -494.112490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.112490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.625089 (E_RNA) where: Base-Base interactions energy: -359.515 where: short stacking energy: -137.593 Base-Backbone interact. energy: -0.035 local terms energy: -135.075900 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -42.922 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: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -494.837930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.837930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.292236 (E_RNA) where: Base-Base interactions energy: -362.110 where: short stacking energy: -133.879 Base-Backbone interact. energy: -0.013 local terms energy: -133.169546 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -461.970271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.970271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.472885 (E_RNA) where: Base-Base interactions energy: -339.819 where: short stacking energy: -119.932 Base-Backbone interact. energy: -0.008 local terms energy: -122.646032 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -558.160107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.160107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.335875 (E_RNA) where: Base-Base interactions energy: -396.811 where: short stacking energy: -156.319 Base-Backbone interact. energy: -0.003 local terms energy: -162.081561 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -554.432031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.432031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.574580 (E_RNA) where: Base-Base interactions energy: -385.387 where: short stacking energy: -150.189 Base-Backbone interact. energy: -0.001 local terms energy: -169.186984 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -529.947166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.947166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.185618 (E_RNA) where: Base-Base interactions energy: -382.824 where: short stacking energy: -146.775 Base-Backbone interact. energy: -0.002 local terms energy: -147.359906 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -44.720 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: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -537.125272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.125272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.369981 (E_RNA) where: Base-Base interactions energy: -383.923 where: short stacking energy: -150.560 Base-Backbone interact. energy: -0.001 local terms energy: -153.446447 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -519.845056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.845056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.052715 (E_RNA) where: Base-Base interactions energy: -373.273 where: short stacking energy: -143.757 Base-Backbone interact. energy: -0.002 local terms energy: -146.777985 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -502.593969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.593969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.969740 (E_RNA) where: Base-Base interactions energy: -373.994 where: short stacking energy: -144.017 Base-Backbone interact. energy: -0.071 local terms energy: -128.904428 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -505.348370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.348370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.831010 (E_RNA) where: Base-Base interactions energy: -361.008 where: short stacking energy: -133.464 Base-Backbone interact. energy: -0.004 local terms energy: -145.855279 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -512.111069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.111069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.673869 (E_RNA) where: Base-Base interactions energy: -364.741 where: short stacking energy: -145.635 Base-Backbone interact. energy: -0.172 local terms energy: -147.761374 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -488.366436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.366436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.895872 (E_RNA) where: Base-Base interactions energy: -353.567 where: short stacking energy: -134.938 Base-Backbone interact. energy: -0.018 local terms energy: -135.310939 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -41.217 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: 208 Temperature: 1.350000 Total energy: -480.445548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.445548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.054393 (E_RNA) where: Base-Base interactions energy: -346.143 where: short stacking energy: -130.361 Base-Backbone interact. energy: -0.246 local terms energy: -134.664651 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -44.730 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: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -561.646941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.646941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.818728 (E_RNA) where: Base-Base interactions energy: -392.183 where: short stacking energy: -154.251 Base-Backbone interact. energy: -0.001 local terms energy: -169.635097 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -550.576984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.576984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.586235 (E_RNA) where: Base-Base interactions energy: -387.646 where: short stacking energy: -154.215 Base-Backbone interact. energy: -0.001 local terms energy: -162.938722 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -535.291774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.291774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.692133 (E_RNA) where: Base-Base interactions energy: -381.641 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.010 local terms energy: -154.040402 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -50.605 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: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -530.247105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.247105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.867271 (E_RNA) where: Base-Base interactions energy: -379.320 where: short stacking energy: -146.519 Base-Backbone interact. energy: -0.033 local terms energy: -151.514638 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -48.381 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: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -529.511052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.511052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.815166 (E_RNA) where: Base-Base interactions energy: -373.354 where: short stacking energy: -142.431 Base-Backbone interact. energy: -0.006 local terms energy: -156.730518 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -503.096312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.096312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.811488 (E_RNA) where: Base-Base interactions energy: -365.698 where: short stacking energy: -141.307 Base-Backbone interact. energy: -1.011 local terms energy: -137.102908 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -487.393721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.393721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.283297 (E_RNA) where: Base-Base interactions energy: -352.316 where: short stacking energy: -130.559 Base-Backbone interact. energy: -0.501 local terms energy: -137.156202 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -511.366742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.366742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.941334 (E_RNA) where: Base-Base interactions energy: -367.774 where: short stacking energy: -148.871 Base-Backbone interact. energy: -0.006 local terms energy: -144.161250 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -501.117744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.117744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.365636 (E_RNA) where: Base-Base interactions energy: -367.833 where: short stacking energy: -143.772 Base-Backbone interact. energy: -0.002 local terms energy: -133.531121 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -462.101471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.101471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.468322 (E_RNA) where: Base-Base interactions energy: -349.139 where: short stacking energy: -129.659 Base-Backbone interact. energy: -0.593 local terms energy: -112.736271 where: bonds (distance) C4'-P energy: -10.473 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -41.345 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: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -568.011205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.011205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.312011 (E_RNA) where: Base-Base interactions energy: -395.179 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.278 local terms energy: -172.855220 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -546.969351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.969351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.332649 (E_RNA) where: Base-Base interactions energy: -388.600 where: short stacking energy: -148.472 Base-Backbone interact. energy: -0.109 local terms energy: -158.623955 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -545.240269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.240269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.435247 (E_RNA) where: Base-Base interactions energy: -384.153 where: short stacking energy: -150.738 Base-Backbone interact. energy: -0.044 local terms energy: -161.238384 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -532.053379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.053379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.248513 (E_RNA) where: Base-Base interactions energy: -385.917 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.003 local terms energy: -146.328624 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -47.335 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: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -527.643483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.643483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.893450 (E_RNA) where: Base-Base interactions energy: -376.403 where: short stacking energy: -145.758 Base-Backbone interact. energy: -0.080 local terms energy: -151.409729 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -511.622502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.622502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.950294 (E_RNA) where: Base-Base interactions energy: -368.048 where: short stacking energy: -149.358 Base-Backbone interact. energy: -0.476 local terms energy: -143.426134 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -47.118 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: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -499.886692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.886692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.593020 (E_RNA) where: Base-Base interactions energy: -362.736 where: short stacking energy: -146.788 Base-Backbone interact. energy: -0.009 local terms energy: -137.848882 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -46.770 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: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -478.099523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.099523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.490780 (E_RNA) where: Base-Base interactions energy: -352.407 where: short stacking energy: -126.651 Base-Backbone interact. energy: -0.207 local terms energy: -125.895933 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -496.531956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.531956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.799411 (E_RNA) where: Base-Base interactions energy: -365.825 where: short stacking energy: -140.184 Base-Backbone interact. energy: -0.498 local terms energy: -130.476511 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -450.585621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.585621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.108946 (E_RNA) where: Base-Base interactions energy: -324.963 where: short stacking energy: -112.805 Base-Backbone interact. energy: -0.112 local terms energy: -130.033545 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -558.414455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.414455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.493532 (E_RNA) where: Base-Base interactions energy: -399.596 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.001 local terms energy: -158.897253 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -46.406 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: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -551.852610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.852610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.414708 (E_RNA) where: Base-Base interactions energy: -394.615 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.217 local terms energy: -157.582268 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -547.062227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.062227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.214926 (E_RNA) where: Base-Base interactions energy: -392.114 where: short stacking energy: -151.488 Base-Backbone interact. energy: -0.053 local terms energy: -155.048151 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -530.423822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.423822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.531275 (E_RNA) where: Base-Base interactions energy: -384.116 where: short stacking energy: -149.276 Base-Backbone interact. energy: -0.136 local terms energy: -146.279331 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -45.300 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: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -524.511078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.511078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.907071 (E_RNA) where: Base-Base interactions energy: -374.590 where: short stacking energy: -142.649 Base-Backbone interact. energy: -0.003 local terms energy: -150.313433 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -511.239255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.239255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.667016 (E_RNA) where: Base-Base interactions energy: -362.463 where: short stacking energy: -137.480 Base-Backbone interact. energy: -0.128 local terms energy: -149.076413 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -498.377882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.377882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.579517 (E_RNA) where: Base-Base interactions energy: -367.829 where: short stacking energy: -142.682 Base-Backbone interact. energy: -0.009 local terms energy: -130.741146 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -43.013 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: 211 Temperature: 1.250000 Total energy: -496.662150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.662150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.924361 (E_RNA) where: Base-Base interactions energy: -362.996 where: short stacking energy: -143.114 Base-Backbone interact. energy: -0.413 local terms energy: -133.516246 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -481.156811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.156811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.364840 (E_RNA) where: Base-Base interactions energy: -348.806 where: short stacking energy: -133.237 Base-Backbone interact. energy: -0.157 local terms energy: -134.537859 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -483.415025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.415025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.219201 (E_RNA) where: Base-Base interactions energy: -345.181 where: short stacking energy: -129.793 Base-Backbone interact. energy: 1.235 local terms energy: -140.272924 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -41.467 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: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -557.028125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.028125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.243512 (E_RNA) where: Base-Base interactions energy: -397.656 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.064 local terms energy: -159.524374 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -556.236075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.236075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.286355 (E_RNA) where: Base-Base interactions energy: -391.202 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.038 local terms energy: -165.046380 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -49.359 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: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -537.758411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.758411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.049744 (E_RNA) where: Base-Base interactions energy: -383.819 where: short stacking energy: -150.195 Base-Backbone interact. energy: -0.009 local terms energy: -154.222153 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -529.098226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.098226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.231511 (E_RNA) where: Base-Base interactions energy: -376.984 where: short stacking energy: -150.399 Base-Backbone interact. energy: -0.004 local terms energy: -152.244031 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -529.896844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.896844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.118347 (E_RNA) where: Base-Base interactions energy: -379.279 where: short stacking energy: -147.079 Base-Backbone interact. energy: -0.042 local terms energy: -150.797452 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -48.704 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: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -513.125209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.125209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.225082 (E_RNA) where: Base-Base interactions energy: -378.587 where: short stacking energy: -147.740 Base-Backbone interact. energy: -0.020 local terms energy: -134.618626 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -499.052071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.052071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.491471 (E_RNA) where: Base-Base interactions energy: -365.466 where: short stacking energy: -139.996 Base-Backbone interact. energy: -0.010 local terms energy: -134.016044 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -496.194239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.194239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.646309 (E_RNA) where: Base-Base interactions energy: -360.512 where: short stacking energy: -141.127 Base-Backbone interact. energy: -0.001 local terms energy: -136.453394 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -482.884973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.884973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.099477 (E_RNA) where: Base-Base interactions energy: -355.271 where: short stacking energy: -135.925 Base-Backbone interact. energy: -0.049 local terms energy: -130.753099 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.974 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -496.640825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.640825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.563093 (E_RNA) where: Base-Base interactions energy: -350.253 where: short stacking energy: -137.458 Base-Backbone interact. energy: -0.014 local terms energy: -147.296012 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -557.114933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.114933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.328132 (E_RNA) where: Base-Base interactions energy: -391.331 where: short stacking energy: -154.585 Base-Backbone interact. energy: -0.018 local terms energy: -165.979187 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -51.326 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: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -548.295484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.295484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.554203 (E_RNA) where: Base-Base interactions energy: -382.787 where: short stacking energy: -154.980 Base-Backbone interact. energy: -0.016 local terms energy: -165.750682 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -47.978 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: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -548.154076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.154076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.556693 (E_RNA) where: Base-Base interactions energy: -382.371 where: short stacking energy: -150.157 Base-Backbone interact. energy: -0.630 local terms energy: -165.554945 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.712 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: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -535.696020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.696020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.073892 (E_RNA) where: Base-Base interactions energy: -382.499 where: short stacking energy: -153.774 Base-Backbone interact. energy: -0.295 local terms energy: -153.280428 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -524.168291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.168291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.497800 (E_RNA) where: Base-Base interactions energy: -371.007 where: short stacking energy: -141.566 Base-Backbone interact. energy: -0.003 local terms energy: -153.488261 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -515.390064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.390064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.760859 (E_RNA) where: Base-Base interactions energy: -381.661 where: short stacking energy: -145.063 Base-Backbone interact. energy: -0.046 local terms energy: -134.054305 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -520.446756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.446756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.731608 (E_RNA) where: Base-Base interactions energy: -366.542 where: short stacking energy: -137.627 Base-Backbone interact. energy: -0.164 local terms energy: -154.025784 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -46.390 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: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -495.064851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.064851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.938399 (E_RNA) where: Base-Base interactions energy: -358.167 where: short stacking energy: -136.800 Base-Backbone interact. energy: -0.023 local terms energy: -138.189120 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -484.187660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.187660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.525237 (E_RNA) where: Base-Base interactions energy: -352.072 where: short stacking energy: -126.897 Base-Backbone interact. energy: -0.371 local terms energy: -132.082004 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -40.712 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: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -489.562000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.562000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.053815 (E_RNA) where: Base-Base interactions energy: -345.451 where: short stacking energy: -130.629 Base-Backbone interact. energy: -0.002 local terms energy: -145.867900 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -540.538686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.538686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.758459 (E_RNA) where: Base-Base interactions energy: -381.814 where: short stacking energy: -145.925 Base-Backbone interact. energy: -0.005 local terms energy: -158.939821 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -551.658841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.658841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.825656 (E_RNA) where: Base-Base interactions energy: -398.669 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.007 local terms energy: -153.149335 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -542.891743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.891743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.089269 (E_RNA) where: Base-Base interactions energy: -389.884 where: short stacking energy: -144.761 Base-Backbone interact. energy: -0.077 local terms energy: -153.702996 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -524.386415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.386415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.068929 (E_RNA) where: Base-Base interactions energy: -375.081 where: short stacking energy: -147.771 Base-Backbone interact. energy: -0.018 local terms energy: -149.970181 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -532.547600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.547600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.714393 (E_RNA) where: Base-Base interactions energy: -376.659 where: short stacking energy: -149.750 Base-Backbone interact. energy: -0.006 local terms energy: -156.048903 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -45.710 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: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -516.751726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.751726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.201867 (E_RNA) where: Base-Base interactions energy: -376.784 where: short stacking energy: -139.408 Base-Backbone interact. energy: -0.012 local terms energy: -140.405747 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -42.738 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: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -504.433326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.433326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.901448 (E_RNA) where: Base-Base interactions energy: -366.150 where: short stacking energy: -140.389 Base-Backbone interact. energy: -0.016 local terms energy: -139.620690 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -506.354916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.354916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.658273 (E_RNA) where: Base-Base interactions energy: -371.084 where: short stacking energy: -145.012 Base-Backbone interact. energy: -0.084 local terms energy: -135.490002 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -489.995999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.995999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.190382 (E_RNA) where: Base-Base interactions energy: -346.636 where: short stacking energy: -138.806 Base-Backbone interact. energy: -0.025 local terms energy: -144.529315 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -485.834978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.834978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.310112 (E_RNA) where: Base-Base interactions energy: -353.683 where: short stacking energy: -138.248 Base-Backbone interact. energy: -0.017 local terms energy: -133.520427 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -541.222214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.222214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.424580 (E_RNA) where: Base-Base interactions energy: -380.176 where: short stacking energy: -143.109 Base-Backbone interact. energy: -0.174 local terms energy: -161.074318 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -555.157364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.157364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.383413 (E_RNA) where: Base-Base interactions energy: -391.285 where: short stacking energy: -152.551 Base-Backbone interact. energy: -0.006 local terms energy: -164.092094 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -537.028444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.028444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.164534 (E_RNA) where: Base-Base interactions energy: -392.073 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.007 local terms energy: -145.084430 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -49.693 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: 215 Temperature: 1.050000 Total energy: -527.767007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.767007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.970910 (E_RNA) where: Base-Base interactions energy: -386.596 where: short stacking energy: -151.791 Base-Backbone interact. energy: -0.020 local terms energy: -141.355188 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -44.822 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: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -519.274478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.274478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.871963 (E_RNA) where: Base-Base interactions energy: -371.513 where: short stacking energy: -137.922 Base-Backbone interact. energy: -0.001 local terms energy: -148.358370 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -507.345345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.345345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.470694 (E_RNA) where: Base-Base interactions energy: -367.830 where: short stacking energy: -139.821 Base-Backbone interact. energy: -0.245 local terms energy: -139.396143 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -499.350165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.350165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.716759 (E_RNA) where: Base-Base interactions energy: -356.136 where: short stacking energy: -138.469 Base-Backbone interact. energy: -0.000 local terms energy: -144.545221 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -490.369346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.369346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.856009 (E_RNA) where: Base-Base interactions energy: -346.239 where: short stacking energy: -130.102 Base-Backbone interact. energy: -0.022 local terms energy: -144.594725 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -479.885157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.885157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.141723 (E_RNA) where: Base-Base interactions energy: -340.695 where: short stacking energy: -125.816 Base-Backbone interact. energy: -0.054 local terms energy: -139.393375 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -490.581487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.581487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.820307 (E_RNA) where: Base-Base interactions energy: -367.302 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.004 local terms energy: -123.813291 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -8.932 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -564.018791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.018791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.354305 (E_RNA) where: Base-Base interactions energy: -400.917 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.001 local terms energy: -163.436619 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -549.813239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.813239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.273358 (E_RNA) where: Base-Base interactions energy: -387.586 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.241 local terms energy: -162.445798 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -49.722 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: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -533.795613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.795613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.359391 (E_RNA) where: Base-Base interactions energy: -383.393 where: short stacking energy: -144.497 Base-Backbone interact. energy: -0.001 local terms energy: -151.336953 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -533.144842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.144842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.341807 (E_RNA) where: Base-Base interactions energy: -373.789 where: short stacking energy: -143.894 Base-Backbone interact. energy: -0.826 local terms energy: -159.573129 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -511.104279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.104279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.406295 (E_RNA) where: Base-Base interactions energy: -372.171 where: short stacking energy: -137.971 Base-Backbone interact. energy: -0.036 local terms energy: -139.361338 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -523.396877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.396877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.677820 (E_RNA) where: Base-Base interactions energy: -374.828 where: short stacking energy: -147.532 Base-Backbone interact. energy: -0.002 local terms energy: -148.846986 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -494.477635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.477635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.098930 (E_RNA) where: Base-Base interactions energy: -356.356 where: short stacking energy: -138.000 Base-Backbone interact. energy: -0.008 local terms energy: -139.311645 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -501.823318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.823318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.155338 (E_RNA) where: Base-Base interactions energy: -350.064 where: short stacking energy: -134.415 Base-Backbone interact. energy: -0.044 local terms energy: -152.047537 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -42.796 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: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -482.274409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.274409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.606488 (E_RNA) where: Base-Base interactions energy: -339.783 where: short stacking energy: -128.707 Base-Backbone interact. energy: -0.436 local terms energy: -142.387326 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -480.903780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.903780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.197343 (E_RNA) where: Base-Base interactions energy: -357.838 where: short stacking energy: -129.838 Base-Backbone interact. energy: -0.005 local terms energy: -124.884663 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -545.879684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.879684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.344275 (E_RNA) where: Base-Base interactions energy: -387.414 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.240 local terms energy: -158.689895 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -47.920 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: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -555.913186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.913186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.555174 (E_RNA) where: Base-Base interactions energy: -396.182 where: short stacking energy: -161.181 Base-Backbone interact. energy: -0.027 local terms energy: -160.345825 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -545.843656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.843656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.010025 (E_RNA) where: Base-Base interactions energy: -381.930 where: short stacking energy: -144.692 Base-Backbone interact. energy: -0.001 local terms energy: -164.079210 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -51.059 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: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -526.719829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.719829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.159574 (E_RNA) where: Base-Base interactions energy: -381.443 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.001 local terms energy: -145.812454 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -524.852059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.852059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.207234 (E_RNA) where: Base-Base interactions energy: -381.168 where: short stacking energy: -149.720 Base-Backbone interact. energy: -0.001 local terms energy: -144.679319 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -498.922500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.922500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.572301 (E_RNA) where: Base-Base interactions energy: -359.098 where: short stacking energy: -139.580 Base-Backbone interact. energy: -0.070 local terms energy: -140.837134 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -501.740343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.740343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.382182 (E_RNA) where: Base-Base interactions energy: -360.401 where: short stacking energy: -134.973 Base-Backbone interact. energy: -0.009 local terms energy: -141.971695 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -496.300280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.300280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.874894 (E_RNA) where: Base-Base interactions energy: -362.595 where: short stacking energy: -135.891 Base-Backbone interact. energy: -0.102 local terms energy: -134.312501 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -478.158501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.158501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.655858 (E_RNA) where: Base-Base interactions energy: -345.265 where: short stacking energy: -132.974 Base-Backbone interact. energy: -0.114 local terms energy: -133.276973 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -470.055599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.055599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.413606 (E_RNA) where: Base-Base interactions energy: -340.365 where: short stacking energy: -120.989 Base-Backbone interact. energy: -0.001 local terms energy: -131.555132 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -552.133187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.133187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.417354 (E_RNA) where: Base-Base interactions energy: -391.876 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.008 local terms energy: -160.534276 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -550.525667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.525667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.638796 (E_RNA) where: Base-Base interactions energy: -388.850 where: short stacking energy: -146.567 Base-Backbone interact. energy: -0.001 local terms energy: -161.786976 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -541.948733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.948733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.433222 (E_RNA) where: Base-Base interactions energy: -387.527 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.003 local terms energy: -154.903450 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -51.349 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: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -530.528151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.528151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.727912 (E_RNA) where: Base-Base interactions energy: -379.478 where: short stacking energy: -147.019 Base-Backbone interact. energy: -0.245 local terms energy: -151.004847 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -523.636038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.636038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.021234 (E_RNA) where: Base-Base interactions energy: -373.748 where: short stacking energy: -144.271 Base-Backbone interact. energy: -0.173 local terms energy: -150.555056 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -509.841647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.841647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.110603 (E_RNA) where: Base-Base interactions energy: -376.396 where: short stacking energy: -145.734 Base-Backbone interact. energy: -0.046 local terms energy: -134.335289 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -517.280178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.280178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.687753 (E_RNA) where: Base-Base interactions energy: -375.506 where: short stacking energy: -146.893 Base-Backbone interact. energy: -0.001 local terms energy: -143.573209 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -508.893894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.893894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.401904 (E_RNA) where: Base-Base interactions energy: -350.504 where: short stacking energy: -138.946 Base-Backbone interact. energy: -0.290 local terms energy: -158.898929 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -466.302184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.302184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.191056 (E_RNA) where: Base-Base interactions energy: -325.947 where: short stacking energy: -128.729 Base-Backbone interact. energy: -0.205 local terms energy: -144.038816 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -463.112533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.112533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.589998 (E_RNA) where: Base-Base interactions energy: -345.465 where: short stacking energy: -129.048 Base-Backbone interact. energy: -0.007 local terms energy: -119.607006 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -563.555688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.555688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.659076 (E_RNA) where: Base-Base interactions energy: -398.010 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.003 local terms energy: -165.645533 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -49.635 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: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -552.295253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.295253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.694594 (E_RNA) where: Base-Base interactions energy: -388.342 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.001 local terms energy: -164.351047 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -531.179882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.179882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.557628 (E_RNA) where: Base-Base interactions energy: -385.125 where: short stacking energy: -146.932 Base-Backbone interact. energy: -0.013 local terms energy: -146.419431 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -537.848586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.848586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.191308 (E_RNA) where: Base-Base interactions energy: -385.918 where: short stacking energy: -150.597 Base-Backbone interact. energy: -0.000 local terms energy: -152.273176 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -522.416894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.416894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.771892 (E_RNA) where: Base-Base interactions energy: -366.380 where: short stacking energy: -145.498 Base-Backbone interact. energy: -0.004 local terms energy: -156.387399 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -518.053658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.053658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.193102 (E_RNA) where: Base-Base interactions energy: -371.769 where: short stacking energy: -143.996 Base-Backbone interact. energy: 0.232 local terms energy: -146.914179 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -512.484545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.484545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.902478 (E_RNA) where: Base-Base interactions energy: -360.445 where: short stacking energy: -142.519 Base-Backbone interact. energy: 0.288 local terms energy: -155.186241 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.441 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -508.328578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.328578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.052639 (E_RNA) where: Base-Base interactions energy: -364.463 where: short stacking energy: -139.066 Base-Backbone interact. energy: -0.001 local terms energy: -144.589307 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -457.476110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.476110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.280942 (E_RNA) where: Base-Base interactions energy: -328.002 where: short stacking energy: -119.758 Base-Backbone interact. energy: -0.332 local terms energy: -129.947443 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -33.160 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -455.882094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.882094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.708228 (E_RNA) where: Base-Base interactions energy: -339.260 where: short stacking energy: -130.282 Base-Backbone interact. energy: 0.061 local terms energy: -117.508957 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -41.752 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: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -555.268488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.268488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.617470 (E_RNA) where: Base-Base interactions energy: -396.318 where: short stacking energy: -151.397 Base-Backbone interact. energy: -0.001 local terms energy: -159.297883 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -50.065 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: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -555.843036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.843036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.994233 (E_RNA) where: Base-Base interactions energy: -391.562 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.000 local terms energy: -164.431556 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -544.831049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.831049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.053086 (E_RNA) where: Base-Base interactions energy: -391.131 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.048 local terms energy: -153.873985 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -530.750711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.750711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.181229 (E_RNA) where: Base-Base interactions energy: -379.699 where: short stacking energy: -149.786 Base-Backbone interact. energy: -0.004 local terms energy: -151.478163 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -47.816 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: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -521.530369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.530369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.966705 (E_RNA) where: Base-Base interactions energy: -368.878 where: short stacking energy: -145.478 Base-Backbone interact. energy: -0.051 local terms energy: -153.037897 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -46.824 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: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -518.391761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.391761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.630743 (E_RNA) where: Base-Base interactions energy: -366.647 where: short stacking energy: -142.849 Base-Backbone interact. energy: -0.079 local terms energy: -151.904364 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -46.754 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: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -523.231794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.231794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.461578 (E_RNA) where: Base-Base interactions energy: -370.347 where: short stacking energy: -147.647 Base-Backbone interact. energy: -0.004 local terms energy: -153.110366 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -46.481 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: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -485.099580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.099580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.669240 (E_RNA) where: Base-Base interactions energy: -347.205 where: short stacking energy: -127.410 Base-Backbone interact. energy: 0.280 local terms energy: -140.611261 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -459.828411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.828411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.414062 (E_RNA) where: Base-Base interactions energy: -348.947 where: short stacking energy: -123.744 Base-Backbone interact. energy: -0.392 local terms energy: -111.803839 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -438.353593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.353593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.169666 (E_RNA) where: Base-Base interactions energy: -332.224 where: short stacking energy: -127.686 Base-Backbone interact. energy: -0.348 local terms energy: -107.283422 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -563.564873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.564873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.702194 (E_RNA) where: Base-Base interactions energy: -403.866 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.001 local terms energy: -159.835428 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -48.656 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: 221 Temperature: 0.950000 Total energy: -552.879175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.879175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.051288 (E_RNA) where: Base-Base interactions energy: -395.650 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.001 local terms energy: -157.400759 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -542.969711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.969711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.153167 (E_RNA) where: Base-Base interactions energy: -386.935 where: short stacking energy: -151.937 Base-Backbone interact. energy: 0.903 local terms energy: -157.121070 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -533.594892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.594892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.988334 (E_RNA) where: Base-Base interactions energy: -389.894 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.050 local terms energy: -144.043743 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -515.140116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.140116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.584654 (E_RNA) where: Base-Base interactions energy: -376.209 where: short stacking energy: -150.193 Base-Backbone interact. energy: -0.003 local terms energy: -139.373028 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -45.695 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: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -524.095442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.095442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.541614 (E_RNA) where: Base-Base interactions energy: -381.571 where: short stacking energy: -150.564 Base-Backbone interact. energy: -0.003 local terms energy: -142.968310 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -506.379431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.379431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.818345 (E_RNA) where: Base-Base interactions energy: -363.626 where: short stacking energy: -137.632 Base-Backbone interact. energy: -0.172 local terms energy: -143.060049 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -487.941943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.941943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.213592 (E_RNA) where: Base-Base interactions energy: -352.693 where: short stacking energy: -136.661 Base-Backbone interact. energy: -0.019 local terms energy: -136.768712 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -483.380592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.380592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.619791 (E_RNA) where: Base-Base interactions energy: -352.597 where: short stacking energy: -134.350 Base-Backbone interact. energy: -0.114 local terms energy: -132.919322 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -460.977742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.977742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.804176 (E_RNA) where: Base-Base interactions energy: -331.228 where: short stacking energy: -128.331 Base-Backbone interact. energy: -0.321 local terms energy: -130.487015 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -553.000823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.000823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.236772 (E_RNA) where: Base-Base interactions energy: -399.558 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.045 local terms energy: -153.633701 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -543.703422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.703422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.297680 (E_RNA) where: Base-Base interactions energy: -386.005 where: short stacking energy: -151.009 Base-Backbone interact. energy: -0.000 local terms energy: -159.359030 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -538.021565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.021565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.138594 (E_RNA) where: Base-Base interactions energy: -385.112 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.285 local terms energy: -152.742162 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -48.281 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: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -533.757631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.757631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.822726 (E_RNA) where: Base-Base interactions energy: -380.435 where: short stacking energy: -151.525 Base-Backbone interact. energy: -0.337 local terms energy: -153.050778 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -45.682 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: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -523.668841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.668841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.860054 (E_RNA) where: Base-Base interactions energy: -372.795 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.003 local terms energy: -151.062495 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -522.220290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.220290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.914835 (E_RNA) where: Base-Base interactions energy: -371.813 where: short stacking energy: -149.596 Base-Backbone interact. energy: -0.027 local terms energy: -151.074753 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -45.795 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: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -498.330927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.330927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.375314 (E_RNA) where: Base-Base interactions energy: -351.565 where: short stacking energy: -134.177 Base-Backbone interact. energy: -0.160 local terms energy: -147.650590 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -489.553793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.553793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.657485 (E_RNA) where: Base-Base interactions energy: -357.694 where: short stacking energy: -131.395 Base-Backbone interact. energy: -0.018 local terms energy: -132.653954 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -480.549529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.549529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.268026 (E_RNA) where: Base-Base interactions energy: -348.275 where: short stacking energy: -132.241 Base-Backbone interact. energy: -0.013 local terms energy: -133.980426 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -451.039533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.039533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.180953 (E_RNA) where: Base-Base interactions energy: -338.732 where: short stacking energy: -118.878 Base-Backbone interact. energy: -1.475 local terms energy: -112.974087 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -557.543313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.543313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.815226 (E_RNA) where: Base-Base interactions energy: -395.103 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.001 local terms energy: -162.711314 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -537.887515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.887515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.127877 (E_RNA) where: Base-Base interactions energy: -380.727 where: short stacking energy: -147.935 Base-Backbone interact. energy: -0.310 local terms energy: -157.090915 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -45.253 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: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -541.449928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.449928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.722608 (E_RNA) where: Base-Base interactions energy: -394.202 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.045 local terms energy: -147.475934 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -537.811810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.811810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.007782 (E_RNA) where: Base-Base interactions energy: -381.272 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.008 local terms energy: -156.727993 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -522.073435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.073435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.543722 (E_RNA) where: Base-Base interactions energy: -374.796 where: short stacking energy: -145.878 Base-Backbone interact. energy: -0.005 local terms energy: -147.743067 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -524.366216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.366216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.648641 (E_RNA) where: Base-Base interactions energy: -373.861 where: short stacking energy: -143.886 Base-Backbone interact. energy: -0.002 local terms energy: -150.785636 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -507.441939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.441939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.623238 (E_RNA) where: Base-Base interactions energy: -368.737 where: short stacking energy: -140.287 Base-Backbone interact. energy: 0.016 local terms energy: -138.901322 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -498.123800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.123800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.516760 (E_RNA) where: Base-Base interactions energy: -363.416 where: short stacking energy: -136.993 Base-Backbone interact. energy: 0.870 local terms energy: -136.595446 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -493.315621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.315621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.632090 (E_RNA) where: Base-Base interactions energy: -354.892 where: short stacking energy: -142.299 Base-Backbone interact. energy: -0.005 local terms energy: -138.735497 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -45.641 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: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -422.952698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.952698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.915415 (E_RNA) where: Base-Base interactions energy: -303.030 where: short stacking energy: -103.780 Base-Backbone interact. energy: -0.224 local terms energy: -122.231076 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -555.322240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.322240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.483697 (E_RNA) where: Base-Base interactions energy: -391.473 where: short stacking energy: -159.090 Base-Backbone interact. energy: -0.289 local terms energy: -163.721031 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -50.470 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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -549.703812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.703812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.839225 (E_RNA) where: Base-Base interactions energy: -392.755 where: short stacking energy: -152.056 Base-Backbone interact. energy: -0.001 local terms energy: -157.592203 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -543.581062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.581062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.007630 (E_RNA) where: Base-Base interactions energy: -386.155 where: short stacking energy: -152.144 Base-Backbone interact. energy: -0.001 local terms energy: -157.851977 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -532.770685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.770685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.070670 (E_RNA) where: Base-Base interactions energy: -375.948 where: short stacking energy: -149.254 Base-Backbone interact. energy: -0.081 local terms energy: -157.041367 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -525.898702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.898702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.074604 (E_RNA) where: Base-Base interactions energy: -368.749 where: short stacking energy: -136.666 Base-Backbone interact. energy: -0.049 local terms energy: -157.276587 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -46.090 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: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -514.260608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.260608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.661714 (E_RNA) where: Base-Base interactions energy: -363.956 where: short stacking energy: -147.056 Base-Backbone interact. energy: -0.202 local terms energy: -150.503891 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -508.438277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.438277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.675617 (E_RNA) where: Base-Base interactions energy: -367.948 where: short stacking energy: -139.083 Base-Backbone interact. energy: -0.130 local terms energy: -140.597558 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -495.213246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.213246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.432188 (E_RNA) where: Base-Base interactions energy: -362.074 where: short stacking energy: -141.906 Base-Backbone interact. energy: -0.066 local terms energy: -133.291778 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -492.870965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.870965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.107294 (E_RNA) where: Base-Base interactions energy: -355.508 where: short stacking energy: -135.641 Base-Backbone interact. energy: -0.165 local terms energy: -137.434436 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -46.382 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: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -452.391483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.391483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.607010 (E_RNA) where: Base-Base interactions energy: -334.801 where: short stacking energy: -127.714 Base-Backbone interact. energy: -0.878 local terms energy: -116.927231 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -40.378 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: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -559.958678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.958678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.373756 (E_RNA) where: Base-Base interactions energy: -396.905 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.083 local terms energy: -163.385938 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -550.664209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.664209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.986092 (E_RNA) where: Base-Base interactions energy: -384.570 where: short stacking energy: -151.359 Base-Backbone interact. energy: -0.001 local terms energy: -166.525177 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.322 (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: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -550.565034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.565034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.602870 (E_RNA) where: Base-Base interactions energy: -386.301 where: short stacking energy: -152.682 Base-Backbone interact. energy: -0.001 local terms energy: -164.300943 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -540.138448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.138448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.414525 (E_RNA) where: Base-Base interactions energy: -382.749 where: short stacking energy: -146.974 Base-Backbone interact. energy: 0.073 local terms energy: -157.737765 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -535.448668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.448668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.878423 (E_RNA) where: Base-Base interactions energy: -373.641 where: short stacking energy: -149.364 Base-Backbone interact. energy: -0.001 local terms energy: -162.236716 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -514.713299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.713299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.365750 (E_RNA) where: Base-Base interactions energy: -380.775 where: short stacking energy: -149.582 Base-Backbone interact. energy: -0.007 local terms energy: -134.583729 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -509.613165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.613165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.900707 (E_RNA) where: Base-Base interactions energy: -370.726 where: short stacking energy: -144.183 Base-Backbone interact. energy: -0.235 local terms energy: -139.036465 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -502.860501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.860501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.318383 (E_RNA) where: Base-Base interactions energy: -367.918 where: short stacking energy: -147.469 Base-Backbone interact. energy: -0.018 local terms energy: -135.382354 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -45.343 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: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -500.227375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.227375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.786057 (E_RNA) where: Base-Base interactions energy: -363.429 where: short stacking energy: -143.604 Base-Backbone interact. energy: -0.013 local terms energy: -137.344581 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -437.224573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.224573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.096487 (E_RNA) where: Base-Base interactions energy: -324.547 where: short stacking energy: -124.508 Base-Backbone interact. energy: 1.574 local terms energy: -115.123372 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -564.668792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.668792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.729737 (E_RNA) where: Base-Base interactions energy: -399.293 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.032 local terms energy: -165.404651 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -538.794648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.794648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.198341 (E_RNA) where: Base-Base interactions energy: -381.698 where: short stacking energy: -147.789 Base-Backbone interact. energy: -0.026 local terms energy: -158.894191 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -537.502729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.502729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.104993 (E_RNA) where: Base-Base interactions energy: -379.909 where: short stacking energy: -149.013 Base-Backbone interact. energy: -0.124 local terms energy: -158.072632 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -46.803 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: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -545.971135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.971135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.071912 (E_RNA) where: Base-Base interactions energy: -388.654 where: short stacking energy: -150.443 Base-Backbone interact. energy: -0.007 local terms energy: -157.410945 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -531.704456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.704456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.967407 (E_RNA) where: Base-Base interactions energy: -378.484 where: short stacking energy: -143.343 Base-Backbone interact. energy: -0.007 local terms energy: -153.476312 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -46.381 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: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -534.312223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.312223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.595800 (E_RNA) where: Base-Base interactions energy: -376.869 where: short stacking energy: -145.488 Base-Backbone interact. energy: -0.245 local terms energy: -157.482568 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -508.353588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.353588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.083258 (E_RNA) where: Base-Base interactions energy: -357.147 where: short stacking energy: -134.372 Base-Backbone interact. energy: -0.004 local terms energy: -151.931581 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -42.758 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: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -494.744787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.744787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.122808 (E_RNA) where: Base-Base interactions energy: -363.903 where: short stacking energy: -148.626 Base-Backbone interact. energy: -0.006 local terms energy: -133.138631 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -500.481597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.481597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.083804 (E_RNA) where: Base-Base interactions energy: -358.930 where: short stacking energy: -138.631 Base-Backbone interact. energy: -0.092 local terms energy: -142.061871 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -429.509825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.509825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.489226 (E_RNA) where: Base-Base interactions energy: -306.805 where: short stacking energy: -108.515 Base-Backbone interact. energy: -0.346 local terms energy: -125.874098 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -562.503387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.503387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.606440 (E_RNA) where: Base-Base interactions energy: -397.548 where: short stacking energy: -154.012 Base-Backbone interact. energy: -0.157 local terms energy: -164.901184 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -49.777 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: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -552.621847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.621847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.802411 (E_RNA) where: Base-Base interactions energy: -385.258 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.002 local terms energy: -167.756240 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -541.359336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.359336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.419603 (E_RNA) where: Base-Base interactions energy: -386.596 where: short stacking energy: -152.019 Base-Backbone interact. energy: -0.002 local terms energy: -154.821625 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -540.001930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.001930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.369897 (E_RNA) where: Base-Base interactions energy: -389.451 where: short stacking energy: -145.629 Base-Backbone interact. energy: -0.239 local terms energy: -150.679694 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -528.605155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.605155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.131128 (E_RNA) where: Base-Base interactions energy: -373.590 where: short stacking energy: -149.304 Base-Backbone interact. energy: -0.001 local terms energy: -155.539371 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -506.047304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.047304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.585864 (E_RNA) where: Base-Base interactions energy: -357.519 where: short stacking energy: -135.155 Base-Backbone interact. energy: -0.034 local terms energy: -149.032968 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -43.971 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: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -495.383235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.383235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.914338 (E_RNA) where: Base-Base interactions energy: -361.400 where: short stacking energy: -141.150 Base-Backbone interact. energy: -0.015 local terms energy: -134.499067 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -46.879 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: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -493.732930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.732930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.030132 (E_RNA) where: Base-Base interactions energy: -355.810 where: short stacking energy: -134.235 Base-Backbone interact. energy: 0.151 local terms energy: -138.976351 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -487.909369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.909369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.576234 (E_RNA) where: Base-Base interactions energy: -351.497 where: short stacking energy: -126.830 Base-Backbone interact. energy: -0.002 local terms energy: -137.076860 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -41.906 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: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -426.259551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.259551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.539967 (E_RNA) where: Base-Base interactions energy: -314.799 where: short stacking energy: -113.389 Base-Backbone interact. energy: 2.315 local terms energy: -117.056426 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -564.660561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.660561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299549 (E_RNA) where: Base-Base interactions energy: -401.105 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.161 local terms energy: -164.738704 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -52.466 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -555.410747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.410747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.803079 (E_RNA) where: Base-Base interactions energy: -390.907 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.000 local terms energy: -164.895600 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -554.497216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.497216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.618661 (E_RNA) where: Base-Base interactions energy: -385.441 where: short stacking energy: -149.691 Base-Backbone interact. energy: -0.002 local terms energy: -169.175970 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -531.098404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.098404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.289565 (E_RNA) where: Base-Base interactions energy: -384.123 where: short stacking energy: -144.015 Base-Backbone interact. energy: -0.001 local terms energy: -147.165988 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -523.394640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.394640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.668986 (E_RNA) where: Base-Base interactions energy: -377.442 where: short stacking energy: -145.831 Base-Backbone interact. energy: -0.013 local terms energy: -146.214139 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -518.476255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.476255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.249836 (E_RNA) where: Base-Base interactions energy: -369.099 where: short stacking energy: -145.671 Base-Backbone interact. energy: -0.006 local terms energy: -150.145665 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -505.135569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.135569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.704145 (E_RNA) where: Base-Base interactions energy: -357.607 where: short stacking energy: -134.563 Base-Backbone interact. energy: -0.213 local terms energy: -148.574951 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -482.295642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.295642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.324779 (E_RNA) where: Base-Base interactions energy: -351.979 where: short stacking energy: -136.607 Base-Backbone interact. energy: -0.312 local terms energy: -130.033132 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -495.713445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.713445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.254459 (E_RNA) where: Base-Base interactions energy: -347.778 where: short stacking energy: -131.267 Base-Backbone interact. energy: -0.527 local terms energy: -147.949175 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -42.999 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: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -401.952360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.952360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.831012 (E_RNA) where: Base-Base interactions energy: -301.241 where: short stacking energy: -110.454 Base-Backbone interact. energy: 1.348 local terms energy: -111.938217 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 9.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -549.023270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.023270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.105887 (E_RNA) where: Base-Base interactions energy: -395.152 where: short stacking energy: -154.838 Base-Backbone interact. energy: -0.012 local terms energy: -153.941769 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -46.327 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: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -545.993702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.993702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.156750 (E_RNA) where: Base-Base interactions energy: -382.025 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.031 local terms energy: -164.100236 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -541.477698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.477698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.541889 (E_RNA) where: Base-Base interactions energy: -386.399 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.041 local terms energy: -155.101008 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -540.972407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.972407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.162524 (E_RNA) where: Base-Base interactions energy: -378.175 where: short stacking energy: -149.220 Base-Backbone interact. energy: -0.010 local terms energy: -162.977485 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -48.299 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: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -518.375442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.375442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.703367 (E_RNA) where: Base-Base interactions energy: -367.490 where: short stacking energy: -142.457 Base-Backbone interact. energy: 1.054 local terms energy: -152.267248 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -501.407152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.407152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.716786 (E_RNA) where: Base-Base interactions energy: -366.482 where: short stacking energy: -144.639 Base-Backbone interact. energy: -0.087 local terms energy: -135.147984 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -504.957841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.957841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.572709 (E_RNA) where: Base-Base interactions energy: -361.728 where: short stacking energy: -138.446 Base-Backbone interact. energy: -0.575 local terms energy: -143.545376 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -499.927984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.927984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.243849 (E_RNA) where: Base-Base interactions energy: -367.191 where: short stacking energy: -146.014 Base-Backbone interact. energy: -0.017 local terms energy: -134.208449 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -481.020977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.020977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.698023 (E_RNA) where: Base-Base interactions energy: -358.333 where: short stacking energy: -133.958 Base-Backbone interact. energy: -0.100 local terms energy: -123.265795 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -419.865719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.865719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.910910 (E_RNA) where: Base-Base interactions energy: -313.589 where: short stacking energy: -114.491 Base-Backbone interact. energy: -0.181 local terms energy: -111.882371 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -28.806 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -553.923158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.923158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.115764 (E_RNA) where: Base-Base interactions energy: -392.314 where: short stacking energy: -153.476 Base-Backbone interact. energy: -0.004 local terms energy: -162.134024 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -550.994623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.994623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.156490 (E_RNA) where: Base-Base interactions energy: -389.334 where: short stacking energy: -155.656 Base-Backbone interact. energy: -0.006 local terms energy: -161.816129 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -545.152414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.152414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.444785 (E_RNA) where: Base-Base interactions energy: -384.998 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.001 local terms energy: -160.445611 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -522.785120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.785120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.090320 (E_RNA) where: Base-Base interactions energy: -377.786 where: short stacking energy: -143.236 Base-Backbone interact. energy: -0.250 local terms energy: -145.054385 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -534.104617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.104617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.408541 (E_RNA) where: Base-Base interactions energy: -383.528 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.295 local terms energy: -150.585572 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -46.183 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: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -522.369846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.369846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.451223 (E_RNA) where: Base-Base interactions energy: -377.816 where: short stacking energy: -146.189 Base-Backbone interact. energy: -0.149 local terms energy: -144.486296 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -514.202917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.202917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.920712 (E_RNA) where: Base-Base interactions energy: -372.068 where: short stacking energy: -140.750 Base-Backbone interact. energy: -0.053 local terms energy: -143.507825 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -489.339910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.339910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.074066 (E_RNA) where: Base-Base interactions energy: -351.783 where: short stacking energy: -134.675 Base-Backbone interact. energy: -0.101 local terms energy: -138.201555 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -452.706253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.706253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.955579 (E_RNA) where: Base-Base interactions energy: -330.094 where: short stacking energy: -120.775 Base-Backbone interact. energy: 0.564 local terms energy: -124.931934 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -455.053857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.053857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.198531 (E_RNA) where: Base-Base interactions energy: -322.067 where: short stacking energy: -117.341 Base-Backbone interact. energy: 0.048 local terms energy: -134.445025 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -548.625766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.625766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.207580 (E_RNA) where: Base-Base interactions energy: -383.864 where: short stacking energy: -151.576 Base-Backbone interact. energy: -0.219 local terms energy: -165.124812 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -49.182 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: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -549.064578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.064578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.820261 (E_RNA) where: Base-Base interactions energy: -384.710 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.002 local terms energy: -165.108086 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -47.705 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: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -554.323517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.323517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.494295 (E_RNA) where: Base-Base interactions energy: -391.752 where: short stacking energy: -154.998 Base-Backbone interact. energy: -0.002 local terms energy: -162.740870 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -532.724571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.724571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.843267 (E_RNA) where: Base-Base interactions energy: -380.591 where: short stacking energy: -150.496 Base-Backbone interact. energy: -0.015 local terms energy: -152.236429 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -46.479 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: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -529.213941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.213941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.336757 (E_RNA) where: Base-Base interactions energy: -390.310 where: short stacking energy: -151.753 Base-Backbone interact. energy: -0.753 local terms energy: -138.273088 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -512.124541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.124541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.156022 (E_RNA) where: Base-Base interactions energy: -370.234 where: short stacking energy: -138.072 Base-Backbone interact. energy: -0.002 local terms energy: -141.920132 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -500.512676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.512676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.503089 (E_RNA) where: Base-Base interactions energy: -362.344 where: short stacking energy: -138.450 Base-Backbone interact. energy: 2.794 local terms energy: -141.953064 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -512.897064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.897064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.127919 (E_RNA) where: Base-Base interactions energy: -367.471 where: short stacking energy: -144.894 Base-Backbone interact. energy: -0.001 local terms energy: -145.655935 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -457.138728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.138728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.122544 (E_RNA) where: Base-Base interactions energy: -341.781 where: short stacking energy: -124.426 Base-Backbone interact. energy: -0.202 local terms energy: -116.139900 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -40.297 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: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -414.677827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.677827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.657780 (E_RNA) where: Base-Base interactions energy: -308.402 where: short stacking energy: -111.599 Base-Backbone interact. energy: 0.308 local terms energy: -108.564219 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 1.980 (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: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -557.767315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.767315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.044768 (E_RNA) where: Base-Base interactions energy: -393.043 where: short stacking energy: -159.567 Base-Backbone interact. energy: 0.603 local terms energy: -165.604660 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -550.391983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.391983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.674753 (E_RNA) where: Base-Base interactions energy: -390.164 where: short stacking energy: -152.868 Base-Backbone interact. energy: -0.001 local terms energy: -160.509828 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -543.580213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.580213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.772449 (E_RNA) where: Base-Base interactions energy: -389.182 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.018 local terms energy: -154.594187 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -521.590597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.590597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.156684 (E_RNA) where: Base-Base interactions energy: -379.273 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.002 local terms energy: -142.881814 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -506.363145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.363145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.543302 (E_RNA) where: Base-Base interactions energy: -362.004 where: short stacking energy: -132.543 Base-Backbone interact. energy: -0.037 local terms energy: -144.502340 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -511.408427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.408427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.775530 (E_RNA) where: Base-Base interactions energy: -361.933 where: short stacking energy: -136.678 Base-Backbone interact. energy: -0.048 local terms energy: -149.794263 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -44.586 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: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -496.672031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.672031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.940494 (E_RNA) where: Base-Base interactions energy: -356.718 where: short stacking energy: -139.914 Base-Backbone interact. energy: -0.018 local terms energy: -140.204480 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -46.534 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: 232 Temperature: 1.250000 Total energy: -501.836019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.836019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.375785 (E_RNA) where: Base-Base interactions energy: -358.126 where: short stacking energy: -135.522 Base-Backbone interact. energy: -0.015 local terms energy: -144.235054 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -44.711 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: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -430.112406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.112406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.015370 (E_RNA) where: Base-Base interactions energy: -313.054 where: short stacking energy: -117.020 Base-Backbone interact. energy: -0.543 local terms energy: -122.418778 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -474.195732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.195732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.981819 (E_RNA) where: Base-Base interactions energy: -350.522 where: short stacking energy: -131.779 Base-Backbone interact. energy: -0.119 local terms energy: -124.341017 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -37.158 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: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -556.015630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.015630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.461916 (E_RNA) where: Base-Base interactions energy: -392.425 where: short stacking energy: -153.066 Base-Backbone interact. energy: -0.001 local terms energy: -165.283235 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -548.883158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.883158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.346557 (E_RNA) where: Base-Base interactions energy: -390.883 where: short stacking energy: -154.177 Base-Backbone interact. energy: -0.016 local terms energy: -158.447329 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -540.457686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.457686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.727549 (E_RNA) where: Base-Base interactions energy: -374.570 where: short stacking energy: -149.387 Base-Backbone interact. energy: -0.190 local terms energy: -165.967130 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.653 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: 233 Temperature: 1.050000 Total energy: -535.220588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.220588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.851019 (E_RNA) where: Base-Base interactions energy: -383.595 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.001 local terms energy: -152.254505 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -506.246446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.246446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.132021 (E_RNA) where: Base-Base interactions energy: -357.227 where: short stacking energy: -133.030 Base-Backbone interact. energy: -0.002 local terms energy: -149.902655 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -520.777386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.777386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.405923 (E_RNA) where: Base-Base interactions energy: -368.486 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.031 local terms energy: -152.889541 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -457.123976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.123976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.322062 (E_RNA) where: Base-Base interactions energy: -327.971 where: short stacking energy: -117.052 Base-Backbone interact. energy: -0.560 local terms energy: -130.132287 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -476.689409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.689409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.668931 (E_RNA) where: Base-Base interactions energy: -333.843 where: short stacking energy: -122.591 Base-Backbone interact. energy: -0.025 local terms energy: -146.032158 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -504.397764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.397764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.781038 (E_RNA) where: Base-Base interactions energy: -362.931 where: short stacking energy: -143.919 Base-Backbone interact. energy: -0.262 local terms energy: -141.588108 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -449.652810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.652810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.539686 (E_RNA) where: Base-Base interactions energy: -327.584 where: short stacking energy: -130.256 Base-Backbone interact. energy: -0.764 local terms energy: -123.191466 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 1.887 (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: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -555.155396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.155396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.700017 (E_RNA) where: Base-Base interactions energy: -394.186 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.003 local terms energy: -162.901945 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -550.253897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.253897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.679268 (E_RNA) where: Base-Base interactions energy: -393.173 where: short stacking energy: -152.470 Base-Backbone interact. energy: -0.001 local terms energy: -157.505619 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -538.366773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.366773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834042 (E_RNA) where: Base-Base interactions energy: -385.381 where: short stacking energy: -144.749 Base-Backbone interact. energy: -0.001 local terms energy: -153.452851 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -530.940380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.940380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.128614 (E_RNA) where: Base-Base interactions energy: -386.350 where: short stacking energy: -149.856 Base-Backbone interact. energy: -0.002 local terms energy: -144.776905 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -532.351564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.351564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.543556 (E_RNA) where: Base-Base interactions energy: -374.706 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.291 local terms energy: -159.048202 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -499.948510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.948510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.195471 (E_RNA) where: Base-Base interactions energy: -373.177 where: short stacking energy: -138.712 Base-Backbone interact. energy: -0.002 local terms energy: -127.016616 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -455.943564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.943564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.080272 (E_RNA) where: Base-Base interactions energy: -324.651 where: short stacking energy: -120.071 Base-Backbone interact. energy: -0.004 local terms energy: -132.425167 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -485.501291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.501291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.035447 (E_RNA) where: Base-Base interactions energy: -353.031 where: short stacking energy: -133.675 Base-Backbone interact. energy: -0.032 local terms energy: -132.972524 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -480.465304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.465304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.346199 (E_RNA) where: Base-Base interactions energy: -348.768 where: short stacking energy: -127.009 Base-Backbone interact. energy: -0.022 local terms energy: -132.556459 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -452.558398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.558398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.506834 (E_RNA) where: Base-Base interactions energy: -335.442 where: short stacking energy: -133.146 Base-Backbone interact. energy: 1.321 local terms energy: -119.385580 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -38.512 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: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -551.691196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.691196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.772586 (E_RNA) where: Base-Base interactions energy: -398.397 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.001 local terms energy: -155.213782 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -544.220120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.220120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.559042 (E_RNA) where: Base-Base interactions energy: -388.538 where: short stacking energy: -143.537 Base-Backbone interact. energy: -0.151 local terms energy: -155.869653 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -539.029078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.029078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.129719 (E_RNA) where: Base-Base interactions energy: -382.679 where: short stacking energy: -155.452 Base-Backbone interact. energy: -0.013 local terms energy: -156.437670 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -47.284 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: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -531.166573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.166573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.494590 (E_RNA) where: Base-Base interactions energy: -377.823 where: short stacking energy: -146.600 Base-Backbone interact. energy: 1.116 local terms energy: -154.786985 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -515.148127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.148127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.900667 (E_RNA) where: Base-Base interactions energy: -367.777 where: short stacking energy: -143.062 Base-Backbone interact. energy: -0.001 local terms energy: -148.122788 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -515.560223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.560223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.690555 (E_RNA) where: Base-Base interactions energy: -366.871 where: short stacking energy: -140.493 Base-Backbone interact. energy: -0.000 local terms energy: -148.819517 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -454.443348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.443348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.454983 (E_RNA) where: Base-Base interactions energy: -337.292 where: short stacking energy: -125.905 Base-Backbone interact. energy: -0.031 local terms energy: -118.132373 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -505.260623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.260623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.671425 (E_RNA) where: Base-Base interactions energy: -368.184 where: short stacking energy: -150.223 Base-Backbone interact. energy: 0.302 local terms energy: -139.012552 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -490.678533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.678533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.969101 (E_RNA) where: Base-Base interactions energy: -349.047 where: short stacking energy: -130.372 Base-Backbone interact. energy: 1.619 local terms energy: -143.541028 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -42.180 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: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -423.343045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.343045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.277094 (E_RNA) where: Base-Base interactions energy: -298.746 where: short stacking energy: -108.342 Base-Backbone interact. energy: -0.827 local terms energy: -126.703746 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -557.468828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.468828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.914651 (E_RNA) where: Base-Base interactions energy: -393.478 where: short stacking energy: -151.395 Base-Backbone interact. energy: -0.000 local terms energy: -164.436209 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -536.445849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.445849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.780906 (E_RNA) where: Base-Base interactions energy: -372.899 where: short stacking energy: -141.086 Base-Backbone interact. energy: -0.229 local terms energy: -163.652191 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -529.927142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.927142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.075757 (E_RNA) where: Base-Base interactions energy: -374.984 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.125 local terms energy: -154.967127 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -44.105 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: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -538.983395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.983395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.272321 (E_RNA) where: Base-Base interactions energy: -383.241 where: short stacking energy: -150.803 Base-Backbone interact. energy: -0.001 local terms energy: -156.030308 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -48.281 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: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -526.810148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.810148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.334437 (E_RNA) where: Base-Base interactions energy: -373.482 where: short stacking energy: -144.882 Base-Backbone interact. energy: -0.003 local terms energy: -153.849474 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -44.489 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: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -517.598676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.598676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.715789 (E_RNA) where: Base-Base interactions energy: -371.090 where: short stacking energy: -141.401 Base-Backbone interact. energy: -0.127 local terms energy: -146.498320 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -509.805701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.805701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.989812 (E_RNA) where: Base-Base interactions energy: -361.839 where: short stacking energy: -139.397 Base-Backbone interact. energy: -0.001 local terms energy: -148.149983 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -439.889368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.889368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.566077 (E_RNA) where: Base-Base interactions energy: -315.485 where: short stacking energy: -124.930 Base-Backbone interact. energy: -0.202 local terms energy: -127.878821 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -38.162 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: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -507.977396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.977396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.692340 (E_RNA) where: Base-Base interactions energy: -349.743 where: short stacking energy: -133.953 Base-Backbone interact. energy: -0.463 local terms energy: -158.485961 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -44.844 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: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -439.291526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.291526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.293343 (E_RNA) where: Base-Base interactions energy: -322.751 where: short stacking energy: -124.313 Base-Backbone interact. energy: 0.338 local terms energy: -119.880782 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -555.477667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.477667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.190328 (E_RNA) where: Base-Base interactions energy: -396.808 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.003 local terms energy: -159.379369 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -49.652 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: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -547.784433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.784433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.103483 (E_RNA) where: Base-Base interactions energy: -389.851 where: short stacking energy: -151.252 Base-Backbone interact. energy: -0.012 local terms energy: -158.240798 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -48.094 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -525.776783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.776783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.998708 (E_RNA) where: Base-Base interactions energy: -379.323 where: short stacking energy: -144.628 Base-Backbone interact. energy: -0.003 local terms energy: -146.672862 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -528.223847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.223847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.668071 (E_RNA) where: Base-Base interactions energy: -381.277 where: short stacking energy: -148.644 Base-Backbone interact. energy: -0.004 local terms energy: -147.386981 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -46.543 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: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -519.261767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.261767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.537395 (E_RNA) where: Base-Base interactions energy: -381.770 where: short stacking energy: -153.089 Base-Backbone interact. energy: 0.441 local terms energy: -138.208322 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -514.094144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.094144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.216733 (E_RNA) where: Base-Base interactions energy: -371.362 where: short stacking energy: -148.026 Base-Backbone interact. energy: -0.129 local terms energy: -143.090277 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -526.243276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.243276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.456612 (E_RNA) where: Base-Base interactions energy: -377.679 where: short stacking energy: -150.870 Base-Backbone interact. energy: -0.001 local terms energy: -149.707406 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -507.983454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.983454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.070647 (E_RNA) where: Base-Base interactions energy: -364.991 where: short stacking energy: -137.655 Base-Backbone interact. energy: -0.244 local terms energy: -142.835841 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -44.465 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: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -421.901042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.901042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.267404 (E_RNA) where: Base-Base interactions energy: -304.742 where: short stacking energy: -119.887 Base-Backbone interact. energy: 0.677 local terms energy: -122.202714 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -427.645544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.645544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.447099 (E_RNA) where: Base-Base interactions energy: -314.456 where: short stacking energy: -107.461 Base-Backbone interact. energy: 0.336 local terms energy: -114.327516 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -549.249264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.249264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.348096 (E_RNA) where: Base-Base interactions energy: -387.928 where: short stacking energy: -151.854 Base-Backbone interact. energy: -0.002 local terms energy: -161.418203 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -546.726385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.726385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.954920 (E_RNA) where: Base-Base interactions energy: -389.371 where: short stacking energy: -155.564 Base-Backbone interact. energy: -0.001 local terms energy: -157.583370 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.741 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: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -514.032189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.032189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.733235 (E_RNA) where: Base-Base interactions energy: -373.939 where: short stacking energy: -148.750 Base-Backbone interact. energy: -0.258 local terms energy: -140.535636 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -45.269 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: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -528.916533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.916533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.561946 (E_RNA) where: Base-Base interactions energy: -381.838 where: short stacking energy: -152.888 Base-Backbone interact. energy: -0.159 local terms energy: -147.564333 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -51.318 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: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -534.241447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.241447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.336971 (E_RNA) where: Base-Base interactions energy: -379.764 where: short stacking energy: -147.019 Base-Backbone interact. energy: -0.053 local terms energy: -154.519494 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -520.486014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.486014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.888399 (E_RNA) where: Base-Base interactions energy: -367.540 where: short stacking energy: -140.627 Base-Backbone interact. energy: -0.003 local terms energy: -153.355674 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -499.029732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.029732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.680845 (E_RNA) where: Base-Base interactions energy: -355.745 where: short stacking energy: -137.510 Base-Backbone interact. energy: -0.002 local terms energy: -143.934460 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -43.132 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: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -512.631127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.631127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.999565 (E_RNA) where: Base-Base interactions energy: -377.646 where: short stacking energy: -146.633 Base-Backbone interact. energy: 0.584 local terms energy: -137.034649 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -436.048174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.048174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.634211 (E_RNA) where: Base-Base interactions energy: -313.427 where: short stacking energy: -117.428 Base-Backbone interact. energy: -0.165 local terms energy: -123.042393 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -36.971 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: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -387.016407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.016407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.410646 (E_RNA) where: Base-Base interactions energy: -273.961 where: short stacking energy: -105.637 Base-Backbone interact. energy: -0.224 local terms energy: -122.225708 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 9.394 (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: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -560.480889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.480889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.730973 (E_RNA) where: Base-Base interactions energy: -403.560 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.001 local terms energy: -157.169552 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -51.421 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: 239 Temperature: 0.950000 Total energy: -552.092270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.092270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.223624 (E_RNA) where: Base-Base interactions energy: -397.272 where: short stacking energy: -157.296 Base-Backbone interact. energy: -0.002 local terms energy: -154.948848 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -529.357029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.357029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.539957 (E_RNA) where: Base-Base interactions energy: -386.112 where: short stacking energy: -150.860 Base-Backbone interact. energy: -0.005 local terms energy: -143.534784 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -539.883515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.883515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.058682 (E_RNA) where: Base-Base interactions energy: -391.223 where: short stacking energy: -151.100 Base-Backbone interact. energy: -0.001 local terms energy: -148.835322 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -518.874188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.874188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.760528 (E_RNA) where: Base-Base interactions energy: -371.707 where: short stacking energy: -138.944 Base-Backbone interact. energy: -0.175 local terms energy: -147.878519 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -517.923854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.923854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.195352 (E_RNA) where: Base-Base interactions energy: -371.845 where: short stacking energy: -144.994 Base-Backbone interact. energy: -1.150 local terms energy: -145.200130 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -47.882 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: 239 Temperature: 1.200000 Total energy: -512.271405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.271405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.417114 (E_RNA) where: Base-Base interactions energy: -358.951 where: short stacking energy: -134.365 Base-Backbone interact. energy: -0.009 local terms energy: -153.456846 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -500.450173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.450173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.415749 (E_RNA) where: Base-Base interactions energy: -352.824 where: short stacking energy: -133.640 Base-Backbone interact. energy: -0.002 local terms energy: -148.588961 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -46.615 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: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -428.267150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.267150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.391399 (E_RNA) where: Base-Base interactions energy: -304.448 where: short stacking energy: -125.539 Base-Backbone interact. energy: -0.187 local terms energy: -126.755874 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 3.124 (S_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: 239 Temperature: 1.350000 Total energy: -403.105817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.105817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.553410 (E_RNA) where: Base-Base interactions energy: -287.794 where: short stacking energy: -112.001 Base-Backbone interact. energy: -0.261 local terms energy: -123.498493 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 8.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -552.028044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.028044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.109767 (E_RNA) where: Base-Base interactions energy: -391.367 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.051 local terms energy: -160.692133 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -48.613 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: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -547.756716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.756716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.985958 (E_RNA) where: Base-Base interactions energy: -384.780 where: short stacking energy: -149.845 Base-Backbone interact. energy: -0.001 local terms energy: -163.205248 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -536.919797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.919797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.123806 (E_RNA) where: Base-Base interactions energy: -379.867 where: short stacking energy: -151.144 Base-Backbone interact. energy: 0.592 local terms energy: -157.848630 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -47.326 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: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -541.926068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.926068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.191956 (E_RNA) where: Base-Base interactions energy: -384.530 where: short stacking energy: -151.847 Base-Backbone interact. energy: -0.001 local terms energy: -157.660617 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -518.235753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.235753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.427012 (E_RNA) where: Base-Base interactions energy: -365.442 where: short stacking energy: -138.357 Base-Backbone interact. energy: -0.002 local terms energy: -152.983446 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -44.369 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: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -516.326514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.326514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.598346 (E_RNA) where: Base-Base interactions energy: -378.736 where: short stacking energy: -140.076 Base-Backbone interact. energy: -0.185 local terms energy: -137.676494 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -518.280894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.280894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.994351 (E_RNA) where: Base-Base interactions energy: -367.889 where: short stacking energy: -142.648 Base-Backbone interact. energy: -0.004 local terms energy: -151.195435 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -493.834402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.834402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.159713 (E_RNA) where: Base-Base interactions energy: -366.558 where: short stacking energy: -141.068 Base-Backbone interact. energy: 0.226 local terms energy: -129.105990 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -406.184559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.184559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.712442 (E_RNA) where: Base-Base interactions energy: -291.565 where: short stacking energy: -108.696 Base-Backbone interact. energy: -0.211 local terms energy: -118.719803 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -31.977 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -414.850606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.850606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.813632 (E_RNA) where: Base-Base interactions energy: -291.153 where: short stacking energy: -112.569 Base-Backbone interact. energy: -0.602 local terms energy: -129.058886 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -549.177592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.177592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.253214 (E_RNA) where: Base-Base interactions energy: -385.868 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.008 local terms energy: -164.717666 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -546.314061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.314061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.569802 (E_RNA) where: Base-Base interactions energy: -387.755 where: short stacking energy: -147.085 Base-Backbone interact. energy: -0.002 local terms energy: -158.812964 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -547.261988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.261988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.640509 (E_RNA) where: Base-Base interactions energy: -391.298 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.004 local terms energy: -156.712560 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -535.556347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.556347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.858654 (E_RNA) where: Base-Base interactions energy: -383.009 where: short stacking energy: -155.554 Base-Backbone interact. energy: -0.246 local terms energy: -152.943938 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -534.325531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.325531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.641024 (E_RNA) where: Base-Base interactions energy: -386.833 where: short stacking energy: -150.954 Base-Backbone interact. energy: -0.040 local terms energy: -147.767901 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -48.194 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: 241 Temperature: 1.150000 Total energy: -517.919293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.919293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.490862 (E_RNA) where: Base-Base interactions energy: -377.771 where: short stacking energy: -148.279 Base-Backbone interact. energy: -0.212 local terms energy: -140.508042 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -503.847670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.847670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.111815 (E_RNA) where: Base-Base interactions energy: -363.332 where: short stacking energy: -142.370 Base-Backbone interact. energy: -0.178 local terms energy: -140.601581 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -433.465857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.465857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.207373 (E_RNA) where: Base-Base interactions energy: -308.601 where: short stacking energy: -115.662 Base-Backbone interact. energy: 1.460 local terms energy: -130.066259 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -485.803222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.803222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.999373 (E_RNA) where: Base-Base interactions energy: -351.910 where: short stacking energy: -136.296 Base-Backbone interact. energy: 0.281 local terms energy: -135.370056 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -447.952564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.952564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.004198 (E_RNA) where: Base-Base interactions energy: -332.461 where: short stacking energy: -119.446 Base-Backbone interact. energy: -0.084 local terms energy: -117.618100 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -554.964868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.964868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.434447 (E_RNA) where: Base-Base interactions energy: -397.365 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.239 local terms energy: -157.830945 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -554.325647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.325647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.425474 (E_RNA) where: Base-Base interactions energy: -385.513 where: short stacking energy: -149.451 Base-Backbone interact. energy: -0.082 local terms energy: -168.829666 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -49.873 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: 242 Temperature: 1.000000 Total energy: -538.818329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.818329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.187665 (E_RNA) where: Base-Base interactions energy: -383.588 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.011 local terms energy: -155.588997 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -525.586354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.586354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.969212 (E_RNA) where: Base-Base interactions energy: -365.324 where: short stacking energy: -141.849 Base-Backbone interact. energy: -0.283 local terms energy: -160.361769 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -522.157849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.157849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.319491 (E_RNA) where: Base-Base interactions energy: -375.105 where: short stacking energy: -133.925 Base-Backbone interact. energy: -0.182 local terms energy: -147.031924 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -521.869944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.869944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.311466 (E_RNA) where: Base-Base interactions energy: -372.462 where: short stacking energy: -139.193 Base-Backbone interact. energy: -0.118 local terms energy: -150.610095 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -513.310190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.310190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.186447 (E_RNA) where: Base-Base interactions energy: -366.756 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.002 local terms energy: -147.429072 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -454.209275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.209275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.017719 (E_RNA) where: Base-Base interactions energy: -330.576 where: short stacking energy: -125.240 Base-Backbone interact. energy: 1.824 local terms energy: -127.265170 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -34.244 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: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -454.805814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.805814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.916930 (E_RNA) where: Base-Base interactions energy: -332.670 where: short stacking energy: -126.837 Base-Backbone interact. energy: -0.614 local terms energy: -127.385611 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 5.111 (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: 242 Temperature: 1.350000 Total energy: -486.806191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.806191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.267986 (E_RNA) where: Base-Base interactions energy: -350.559 where: short stacking energy: -132.709 Base-Backbone interact. energy: -0.129 local terms energy: -136.579779 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -550.010171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.010171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.184119 (E_RNA) where: Base-Base interactions energy: -393.782 where: short stacking energy: -155.238 Base-Backbone interact. energy: -0.028 local terms energy: -156.997656 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -549.551877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.551877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.684019 (E_RNA) where: Base-Base interactions energy: -388.096 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.006 local terms energy: -161.581668 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -538.660265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.660265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.963456 (E_RNA) where: Base-Base interactions energy: -382.490 where: short stacking energy: -152.011 Base-Backbone interact. energy: -0.001 local terms energy: -156.473409 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -526.135323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.135323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.408963 (E_RNA) where: Base-Base interactions energy: -383.233 where: short stacking energy: -150.406 Base-Backbone interact. energy: -0.003 local terms energy: -143.172541 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -514.820929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.820929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.336654 (E_RNA) where: Base-Base interactions energy: -374.369 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.075 local terms energy: -140.892272 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -42.662 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: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -523.449178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.449178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.501557 (E_RNA) where: Base-Base interactions energy: -383.001 where: short stacking energy: -149.877 Base-Backbone interact. energy: -0.001 local terms energy: -140.616427 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -509.659266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.659266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.827181 (E_RNA) where: Base-Base interactions energy: -375.864 where: short stacking energy: -141.542 Base-Backbone interact. energy: -0.075 local terms energy: -134.307376 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -488.961038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.961038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.214923 (E_RNA) where: Base-Base interactions energy: -362.977 where: short stacking energy: -137.995 Base-Backbone interact. energy: -0.069 local terms energy: -126.533767 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.254 (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: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -432.268658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.268658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.738172 (E_RNA) where: Base-Base interactions energy: -313.838 where: short stacking energy: -121.618 Base-Backbone interact. energy: -0.100 local terms energy: -123.125480 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -488.903087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.903087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.306692 (E_RNA) where: Base-Base interactions energy: -351.092 where: short stacking energy: -131.790 Base-Backbone interact. energy: 0.464 local terms energy: -138.678791 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -556.332388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.332388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.715713 (E_RNA) where: Base-Base interactions energy: -393.885 where: short stacking energy: -149.360 Base-Backbone interact. energy: -0.002 local terms energy: -162.827946 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -46.478 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: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -559.517170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.517170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.642062 (E_RNA) where: Base-Base interactions energy: -395.047 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.002 local terms energy: -164.592725 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -51.764 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: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -541.011294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.011294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.323053 (E_RNA) where: Base-Base interactions energy: -382.430 where: short stacking energy: -146.388 Base-Backbone interact. energy: -0.000 local terms energy: -158.892407 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -534.481601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.481601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.918453 (E_RNA) where: Base-Base interactions energy: -377.085 where: short stacking energy: -147.469 Base-Backbone interact. energy: -0.002 local terms energy: -157.831591 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -518.611615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.611615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.728056 (E_RNA) where: Base-Base interactions energy: -370.947 where: short stacking energy: -149.071 Base-Backbone interact. energy: -0.170 local terms energy: -147.611079 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -505.786492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.786492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.523395 (E_RNA) where: Base-Base interactions energy: -357.109 where: short stacking energy: -137.908 Base-Backbone interact. energy: -0.003 local terms energy: -149.411415 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -522.997614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.997614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.441562 (E_RNA) where: Base-Base interactions energy: -374.357 where: short stacking energy: -138.525 Base-Backbone interact. energy: -0.103 local terms energy: -149.065459 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -494.570992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.570992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.080468 (E_RNA) where: Base-Base interactions energy: -356.218 where: short stacking energy: -137.177 Base-Backbone interact. energy: -0.159 local terms energy: -138.703488 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -494.586076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.586076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.845640 (E_RNA) where: Base-Base interactions energy: -362.522 where: short stacking energy: -135.282 Base-Backbone interact. energy: -0.001 local terms energy: -132.322709 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -44.674 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: 244 Temperature: 1.350000 Total energy: -421.847706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.847706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.113861 (E_RNA) where: Base-Base interactions energy: -314.085 where: short stacking energy: -109.494 Base-Backbone interact. energy: -0.112 local terms energy: -110.341000 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -553.016416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.016416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.098895 (E_RNA) where: Base-Base interactions energy: -397.122 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.091 local terms energy: -155.885991 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -45.107 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: 245 Temperature: 0.950000 Total energy: -552.787172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.787172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.216436 (E_RNA) where: Base-Base interactions energy: -393.980 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.369 local terms energy: -158.866940 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -49.645 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: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -546.358593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.358593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.446226 (E_RNA) where: Base-Base interactions energy: -387.341 where: short stacking energy: -151.034 Base-Backbone interact. energy: -0.045 local terms energy: -159.302036 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -537.328360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.328360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.455388 (E_RNA) where: Base-Base interactions energy: -379.857 where: short stacking energy: -146.822 Base-Backbone interact. energy: -0.001 local terms energy: -157.596958 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -49.028 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: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -519.623955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.623955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.009181 (E_RNA) where: Base-Base interactions energy: -373.966 where: short stacking energy: -140.539 Base-Backbone interact. energy: -0.003 local terms energy: -146.040145 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -47.948 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: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -508.844438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.844438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.130232 (E_RNA) where: Base-Base interactions energy: -363.881 where: short stacking energy: -141.903 Base-Backbone interact. energy: -0.026 local terms energy: -145.224102 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -510.907814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.907814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.104386 (E_RNA) where: Base-Base interactions energy: -365.926 where: short stacking energy: -142.301 Base-Backbone interact. energy: -0.002 local terms energy: -145.176538 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -505.973191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.973191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.321892 (E_RNA) where: Base-Base interactions energy: -353.032 where: short stacking energy: -138.909 Base-Backbone interact. energy: -0.764 local terms energy: -152.525733 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -47.004 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: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -504.446858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.446858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.718763 (E_RNA) where: Base-Base interactions energy: -368.630 where: short stacking energy: -138.274 Base-Backbone interact. energy: -0.004 local terms energy: -136.085253 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -45.470 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: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -431.455230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.455230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.558013 (E_RNA) where: Base-Base interactions energy: -326.154 where: short stacking energy: -119.102 Base-Backbone interact. energy: -0.021 local terms energy: -113.674393 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -550.268765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.268765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.430039 (E_RNA) where: Base-Base interactions energy: -390.375 where: short stacking energy: -157.065 Base-Backbone interact. energy: -0.016 local terms energy: -160.039256 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -553.970187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.970187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.033487 (E_RNA) where: Base-Base interactions energy: -389.847 where: short stacking energy: -153.510 Base-Backbone interact. energy: -0.004 local terms energy: -164.182649 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -533.812257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.812257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.007797 (E_RNA) where: Base-Base interactions energy: -381.468 where: short stacking energy: -146.672 Base-Backbone interact. energy: -0.003 local terms energy: -152.536376 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -525.109943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.109943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.541306 (E_RNA) where: Base-Base interactions energy: -372.446 where: short stacking energy: -149.454 Base-Backbone interact. energy: -0.099 local terms energy: -153.103121 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -507.963738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.963738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.055772 (E_RNA) where: Base-Base interactions energy: -372.443 where: short stacking energy: -136.773 Base-Backbone interact. energy: -0.054 local terms energy: -135.558749 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -43.396 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: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -514.087114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.087114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.509673 (E_RNA) where: Base-Base interactions energy: -369.146 where: short stacking energy: -145.768 Base-Backbone interact. energy: -0.007 local terms energy: -145.356699 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -514.189206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.189206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.430489 (E_RNA) where: Base-Base interactions energy: -368.033 where: short stacking energy: -141.443 Base-Backbone interact. energy: -0.005 local terms energy: -146.566024 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -498.692156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.692156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.192910 (E_RNA) where: Base-Base interactions energy: -355.737 where: short stacking energy: -141.535 Base-Backbone interact. energy: -0.044 local terms energy: -143.411804 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -493.236745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.236745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.890756 (E_RNA) where: Base-Base interactions energy: -344.864 where: short stacking energy: -131.238 Base-Backbone interact. energy: -0.298 local terms energy: -148.729279 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -42.827 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: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -421.233626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.233626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.166996 (E_RNA) where: Base-Base interactions energy: -313.329 where: short stacking energy: -108.507 Base-Backbone interact. energy: 1.406 local terms energy: -115.245440 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -573.105167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.105167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.277329 (E_RNA) where: Base-Base interactions energy: -404.862 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.122 local terms energy: -168.292722 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -544.167612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.167612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.344257 (E_RNA) where: Base-Base interactions energy: -377.742 where: short stacking energy: -151.446 Base-Backbone interact. energy: -0.290 local terms energy: -166.312347 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -50.841 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: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -526.709568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.709568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.538027 (E_RNA) where: Base-Base interactions energy: -370.278 where: short stacking energy: -147.604 Base-Backbone interact. energy: -0.169 local terms energy: -157.223493 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -537.223795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.223795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.023244 (E_RNA) where: Base-Base interactions energy: -378.271 where: short stacking energy: -145.599 Base-Backbone interact. energy: -0.002 local terms energy: -159.749592 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -48.425 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: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -518.019955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.019955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.559896 (E_RNA) where: Base-Base interactions energy: -372.848 where: short stacking energy: -147.922 Base-Backbone interact. energy: -0.089 local terms energy: -145.622602 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -516.559633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.559633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.054713 (E_RNA) where: Base-Base interactions energy: -370.858 where: short stacking energy: -139.142 Base-Backbone interact. energy: -0.000 local terms energy: -146.326335 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.495 (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: 247 Temperature: 1.200000 Total energy: -508.363179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.363179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.826072 (E_RNA) where: Base-Base interactions energy: -360.463 where: short stacking energy: -138.438 Base-Backbone interact. energy: -0.002 local terms energy: -148.361398 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -503.002615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.002615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.660595 (E_RNA) where: Base-Base interactions energy: -366.302 where: short stacking energy: -142.014 Base-Backbone interact. energy: -0.012 local terms energy: -137.345762 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -497.262604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.262604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.683865 (E_RNA) where: Base-Base interactions energy: -365.422 where: short stacking energy: -145.424 Base-Backbone interact. energy: 0.007 local terms energy: -132.268692 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -403.014738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.014738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.800151 (E_RNA) where: Base-Base interactions energy: -286.888 where: short stacking energy: -103.482 Base-Backbone interact. energy: -0.911 local terms energy: -117.128385 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -555.841039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.841039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.035673 (E_RNA) where: Base-Base interactions energy: -393.647 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.002 local terms energy: -162.387433 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -547.528172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.528172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.932690 (E_RNA) where: Base-Base interactions energy: -382.403 where: short stacking energy: -149.832 Base-Backbone interact. energy: -0.042 local terms energy: -165.487679 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -51.333 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: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -538.693066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.693066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.915261 (E_RNA) where: Base-Base interactions energy: -391.013 where: short stacking energy: -152.965 Base-Backbone interact. energy: -0.308 local terms energy: -147.777966 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -533.616316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.616316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.758204 (E_RNA) where: Base-Base interactions energy: -379.015 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.007 local terms energy: -154.735770 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -525.050597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.050597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.311217 (E_RNA) where: Base-Base interactions energy: -375.999 where: short stacking energy: -149.971 Base-Backbone interact. energy: -0.001 local terms energy: -149.311451 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -511.160186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.160186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.407590 (E_RNA) where: Base-Base interactions energy: -372.797 where: short stacking energy: -135.158 Base-Backbone interact. energy: -0.575 local terms energy: -138.035507 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -523.522303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.522303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.062562 (E_RNA) where: Base-Base interactions energy: -381.279 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.001 local terms energy: -143.160546 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -504.359957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.359957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.916139 (E_RNA) where: Base-Base interactions energy: -365.687 where: short stacking energy: -143.444 Base-Backbone interact. energy: -0.321 local terms energy: -138.908219 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -48.910 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: 248 Temperature: 1.300000 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: -486.488588 (E_RNA) where: Base-Base interactions energy: -363.829 where: short stacking energy: -136.803 Base-Backbone interact. energy: 1.474 local terms energy: -124.134190 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -46.175 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: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -411.865036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.865036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.552870 (E_RNA) where: Base-Base interactions energy: -314.080 where: short stacking energy: -114.072 Base-Backbone interact. energy: 3.004 local terms energy: -101.476018 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -562.484096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.484096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.682203 (E_RNA) where: Base-Base interactions energy: -401.632 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.000 local terms energy: -161.049632 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -49.215 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: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -540.583241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.583241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.055055 (E_RNA) where: Base-Base interactions energy: -375.774 where: short stacking energy: -145.901 Base-Backbone interact. energy: -0.001 local terms energy: -165.279926 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -542.386029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.386029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.958178 (E_RNA) where: Base-Base interactions energy: -386.657 where: short stacking energy: -146.016 Base-Backbone interact. energy: -1.058 local terms energy: -155.243327 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -51.071 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: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -526.083480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.083480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.415245 (E_RNA) where: Base-Base interactions energy: -381.112 where: short stacking energy: -148.641 Base-Backbone interact. energy: -0.010 local terms energy: -145.292804 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -519.639516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.639516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.339735 (E_RNA) where: Base-Base interactions energy: -372.707 where: short stacking energy: -146.927 Base-Backbone interact. energy: -0.158 local terms energy: -147.474577 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -42.487 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: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -513.539946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.539946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.937816 (E_RNA) where: Base-Base interactions energy: -368.591 where: short stacking energy: -139.803 Base-Backbone interact. energy: -0.674 local terms energy: -147.312073 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.640 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -520.696333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.696333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.836662 (E_RNA) where: Base-Base interactions energy: -378.239 where: short stacking energy: -142.699 Base-Backbone interact. energy: -0.009 local terms energy: -142.588604 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -497.070223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.070223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.493160 (E_RNA) where: Base-Base interactions energy: -358.199 where: short stacking energy: -138.364 Base-Backbone interact. energy: -0.058 local terms energy: -139.236174 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -495.724963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.724963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.969174 (E_RNA) where: Base-Base interactions energy: -353.152 where: short stacking energy: -138.971 Base-Backbone interact. energy: -0.005 local terms energy: -142.812468 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -44.021 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: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -423.670525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.670525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.029991 (E_RNA) where: Base-Base interactions energy: -313.169 where: short stacking energy: -119.617 Base-Backbone interact. energy: -0.335 local terms energy: -113.526543 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -555.146597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.146597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.385968 (E_RNA) where: Base-Base interactions energy: -386.109 where: short stacking energy: -143.232 Base-Backbone interact. energy: -0.002 local terms energy: -169.275041 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -48.567 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: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -545.001267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.001267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.207461 (E_RNA) where: Base-Base interactions energy: -394.724 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.466 local terms energy: -150.016722 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -50.159 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: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -534.687269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.687269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.002652 (E_RNA) where: Base-Base interactions energy: -384.453 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.030 local terms energy: -150.519808 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -46.817 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: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -538.346571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.346571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.785138 (E_RNA) where: Base-Base interactions energy: -389.625 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.124 local terms energy: -150.766196 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -531.883814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.883814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.041892 (E_RNA) where: Base-Base interactions energy: -382.728 where: short stacking energy: -146.174 Base-Backbone interact. energy: -0.006 local terms energy: -149.660360 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -512.447712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.447712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.742770 (E_RNA) where: Base-Base interactions energy: -373.358 where: short stacking energy: -141.749 Base-Backbone interact. energy: -0.496 local terms energy: -138.891236 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 0.295 (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: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -522.375384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.375384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.742981 (E_RNA) where: Base-Base interactions energy: -370.272 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.003 local terms energy: -153.262802 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.368 (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: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -502.399330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.399330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.911421 (E_RNA) where: Base-Base interactions energy: -353.616 where: short stacking energy: -140.373 Base-Backbone interact. energy: -0.002 local terms energy: -149.293589 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -491.260078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.260078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.612868 (E_RNA) where: Base-Base interactions energy: -359.942 where: short stacking energy: -138.847 Base-Backbone interact. energy: -0.001 local terms energy: -131.670003 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -418.109171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.109171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.649668 (E_RNA) where: Base-Base interactions energy: -304.356 where: short stacking energy: -107.762 Base-Backbone interact. energy: -0.329 local terms energy: -117.012276 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -552.250051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.250051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.547694 (E_RNA) where: Base-Base interactions energy: -396.311 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.001 local terms energy: -157.695751 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -548.436300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.436300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.116760 (E_RNA) where: Base-Base interactions energy: -380.577 where: short stacking energy: -148.674 Base-Backbone interact. energy: -0.019 local terms energy: -168.521233 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -46.579 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: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -534.000968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.000968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.373288 (E_RNA) where: Base-Base interactions energy: -376.100 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.876 local terms energy: -157.397529 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -537.683450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.683450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.944849 (E_RNA) where: Base-Base interactions energy: -382.073 where: short stacking energy: -146.242 Base-Backbone interact. energy: -0.282 local terms energy: -155.808581 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -526.647546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.647546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.829906 (E_RNA) where: Base-Base interactions energy: -375.947 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.026 local terms energy: -150.857176 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -46.751 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: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -517.858497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.858497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.344984 (E_RNA) where: Base-Base interactions energy: -375.121 where: short stacking energy: -144.911 Base-Backbone interact. energy: -0.011 local terms energy: -143.212614 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -509.231264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.231264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.832162 (E_RNA) where: Base-Base interactions energy: -373.053 where: short stacking energy: -148.125 Base-Backbone interact. energy: -0.025 local terms energy: -137.352226 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -502.150744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.150744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.439615 (E_RNA) where: Base-Base interactions energy: -368.236 where: short stacking energy: -140.423 Base-Backbone interact. energy: -0.008 local terms energy: -134.196242 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -500.834963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.834963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.428073 (E_RNA) where: Base-Base interactions energy: -357.595 where: short stacking energy: -133.288 Base-Backbone interact. energy: -0.119 local terms energy: -143.724010 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.593 (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: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -419.428910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.428910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.646258 (E_RNA) where: Base-Base interactions energy: -310.652 where: short stacking energy: -107.979 Base-Backbone interact. energy: -2.001 local terms energy: -108.444980 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -552.980511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.980511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.122152 (E_RNA) where: Base-Base interactions energy: -392.387 where: short stacking energy: -153.828 Base-Backbone interact. energy: -0.001 local terms energy: -160.734127 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -50.133 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: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -550.304346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.304346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.432706 (E_RNA) where: Base-Base interactions energy: -391.074 where: short stacking energy: -154.870 Base-Backbone interact. energy: -0.001 local terms energy: -159.512821 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -537.824731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.824731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.015106 (E_RNA) where: Base-Base interactions energy: -382.342 where: short stacking energy: -150.174 Base-Backbone interact. energy: -0.007 local terms energy: -155.666039 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -525.714787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.714787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.953537 (E_RNA) where: Base-Base interactions energy: -383.392 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.003 local terms energy: -142.557945 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -524.221845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.221845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.502593 (E_RNA) where: Base-Base interactions energy: -371.374 where: short stacking energy: -141.464 Base-Backbone interact. energy: -0.001 local terms energy: -153.126934 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -509.808659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.808659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.138596 (E_RNA) where: Base-Base interactions energy: -368.154 where: short stacking energy: -140.491 Base-Backbone interact. energy: -0.003 local terms energy: -142.955859 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -516.977637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.977637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.544664 (E_RNA) where: Base-Base interactions energy: -370.386 where: short stacking energy: -138.798 Base-Backbone interact. energy: -0.003 local terms energy: -147.156074 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -491.762255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.762255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.495728 (E_RNA) where: Base-Base interactions energy: -363.874 where: short stacking energy: -143.095 Base-Backbone interact. energy: -0.001 local terms energy: -128.620958 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -487.790186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.790186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.809401 (E_RNA) where: Base-Base interactions energy: -360.671 where: short stacking energy: -137.467 Base-Backbone interact. energy: -0.136 local terms energy: -128.003066 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -426.031936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.031936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.475443 (E_RNA) where: Base-Base interactions energy: -321.286 where: short stacking energy: -120.867 Base-Backbone interact. energy: -0.431 local terms energy: -107.127339 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -552.733677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.733677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.054012 (E_RNA) where: Base-Base interactions energy: -388.645 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.003 local terms energy: -164.405682 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.533 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: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -547.510482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.510482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.922380 (E_RNA) where: Base-Base interactions energy: -389.916 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.082 local terms energy: -157.924702 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -47.249 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: 253 Temperature: 1.000000 Total energy: -552.443572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.443572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.786206 (E_RNA) where: Base-Base interactions energy: -393.954 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.067 local terms energy: -158.764772 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -532.913090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.913090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.354377 (E_RNA) where: Base-Base interactions energy: -376.957 where: short stacking energy: -150.454 Base-Backbone interact. energy: -0.005 local terms energy: -156.392148 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -517.493898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.493898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.640386 (E_RNA) where: Base-Base interactions energy: -372.465 where: short stacking energy: -145.876 Base-Backbone interact. energy: -0.078 local terms energy: -145.097253 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -508.403208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.403208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.622880 (E_RNA) where: Base-Base interactions energy: -353.877 where: short stacking energy: -135.463 Base-Backbone interact. energy: -0.158 local terms energy: -154.587152 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -47.988 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: 253 Temperature: 1.200000 Total energy: -489.838697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.838697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.697839 (E_RNA) where: Base-Base interactions energy: -353.422 where: short stacking energy: -136.584 Base-Backbone interact. energy: -0.005 local terms energy: -137.270362 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -509.047376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.047376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.559270 (E_RNA) where: Base-Base interactions energy: -363.453 where: short stacking energy: -141.453 Base-Backbone interact. energy: -0.112 local terms energy: -146.636016 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -486.966464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.966464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.305367 (E_RNA) where: Base-Base interactions energy: -353.507 where: short stacking energy: -137.035 Base-Backbone interact. energy: -0.050 local terms energy: -134.734802 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -427.898798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.898798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.035863 (E_RNA) where: Base-Base interactions energy: -309.940 where: short stacking energy: -106.828 Base-Backbone interact. energy: 1.044 local terms energy: -120.140037 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -559.377800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.377800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.529826 (E_RNA) where: Base-Base interactions energy: -397.082 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.001 local terms energy: -162.446180 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -542.998187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.998187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.124052 (E_RNA) where: Base-Base interactions energy: -387.582 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.002 local terms energy: -155.539948 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -542.081310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.081310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.284157 (E_RNA) where: Base-Base interactions energy: -386.051 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.001 local terms energy: -156.231364 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -528.775584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.775584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.140065 (E_RNA) where: Base-Base interactions energy: -377.900 where: short stacking energy: -145.949 Base-Backbone interact. energy: -0.239 local terms energy: -151.001840 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -522.077223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.077223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.360319 (E_RNA) where: Base-Base interactions energy: -370.268 where: short stacking energy: -146.626 Base-Backbone interact. energy: -0.034 local terms energy: -152.058457 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -509.853168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.853168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.584343 (E_RNA) where: Base-Base interactions energy: -364.485 where: short stacking energy: -142.221 Base-Backbone interact. energy: -0.013 local terms energy: -148.366769 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 0.731 (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: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -511.770672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.770672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.196025 (E_RNA) where: Base-Base interactions energy: -372.890 where: short stacking energy: -143.177 Base-Backbone interact. energy: -0.016 local terms energy: -139.289535 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -500.682338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.682338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.912230 (E_RNA) where: Base-Base interactions energy: -355.983 where: short stacking energy: -135.367 Base-Backbone interact. energy: -0.005 local terms energy: -144.924471 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -41.778 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: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -483.010244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.010244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.693270 (E_RNA) where: Base-Base interactions energy: -348.290 where: short stacking energy: -138.369 Base-Backbone interact. energy: -0.510 local terms energy: -136.044262 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -425.692550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.692550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.314200 (E_RNA) where: Base-Base interactions energy: -306.450 where: short stacking energy: -110.392 Base-Backbone interact. energy: 2.330 local terms energy: -126.026860 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -546.338322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.338322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.603064 (E_RNA) where: Base-Base interactions energy: -387.235 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.051 local terms energy: -159.317780 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -49.617 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: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -556.527328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.527328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.680995 (E_RNA) where: Base-Base interactions energy: -394.881 where: short stacking energy: -153.570 Base-Backbone interact. energy: -0.001 local terms energy: -161.798470 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -50.429 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: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -546.700714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.700714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.806409 (E_RNA) where: Base-Base interactions energy: -398.724 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.007 local terms energy: -148.074998 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -49.237 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -530.838396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.838396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.142618 (E_RNA) where: Base-Base interactions energy: -375.556 where: short stacking energy: -148.136 Base-Backbone interact. energy: 0.695 local terms energy: -156.281106 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -48.012 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: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -530.605292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.605292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.146251 (E_RNA) where: Base-Base interactions energy: -378.768 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.007 local terms energy: -152.371059 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -522.682874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.682874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.993324 (E_RNA) where: Base-Base interactions energy: -365.294 where: short stacking energy: -147.019 Base-Backbone interact. energy: -0.003 local terms energy: -157.696664 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -500.929548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.929548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.445545 (E_RNA) where: Base-Base interactions energy: -365.538 where: short stacking energy: -134.384 Base-Backbone interact. energy: 0.690 local terms energy: -136.651546 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -496.718285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.718285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.146498 (E_RNA) where: Base-Base interactions energy: -358.359 where: short stacking energy: -137.026 Base-Backbone interact. energy: 1.304 local terms energy: -140.091488 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -477.594209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.594209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.344481 (E_RNA) where: Base-Base interactions energy: -346.355 where: short stacking energy: -136.250 Base-Backbone interact. energy: -1.043 local terms energy: -130.946492 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -40.409 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: 255 Temperature: 1.350000 Total energy: -403.124090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.124090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.940200 (E_RNA) where: Base-Base interactions energy: -291.891 where: short stacking energy: -104.519 Base-Backbone interact. energy: 0.415 local terms energy: -115.464268 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 3.816 (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: 256 Temperature: 0.900000 Total energy: -563.634833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.634833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.894984 (E_RNA) where: Base-Base interactions energy: -399.001 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.100 local terms energy: -164.794790 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -48.100 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: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -539.681331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.681331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.719263 (E_RNA) where: Base-Base interactions energy: -386.949 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.015 local terms energy: -152.754751 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -531.134079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.134079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.267379 (E_RNA) where: Base-Base interactions energy: -381.287 where: short stacking energy: -140.462 Base-Backbone interact. energy: -0.054 local terms energy: -149.926876 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -529.997585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.997585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.390289 (E_RNA) where: Base-Base interactions energy: -374.265 where: short stacking energy: -137.898 Base-Backbone interact. energy: -0.079 local terms energy: -156.046305 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -532.883366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.883366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.974447 (E_RNA) where: Base-Base interactions energy: -380.215 where: short stacking energy: -146.949 Base-Backbone interact. energy: -0.004 local terms energy: -152.755468 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -529.116281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.116281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.677374 (E_RNA) where: Base-Base interactions energy: -380.334 where: short stacking energy: -150.941 Base-Backbone interact. energy: -0.004 local terms energy: -149.339586 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -519.032935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.032935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.361982 (E_RNA) where: Base-Base interactions energy: -367.554 where: short stacking energy: -142.918 Base-Backbone interact. energy: -0.009 local terms energy: -151.799066 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -44.222 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: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -498.760717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.760717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.015875 (E_RNA) where: Base-Base interactions energy: -360.484 where: short stacking energy: -135.531 Base-Backbone interact. energy: -0.636 local terms energy: -137.895214 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -475.166944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.166944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.013728 (E_RNA) where: Base-Base interactions energy: -353.687 where: short stacking energy: -132.089 Base-Backbone interact. energy: -0.055 local terms energy: -122.271809 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -401.295981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.295981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.609295 (E_RNA) where: Base-Base interactions energy: -291.958 where: short stacking energy: -103.103 Base-Backbone interact. energy: -0.338 local terms energy: -114.304497 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -553.926737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.926737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.325880 (E_RNA) where: Base-Base interactions energy: -395.662 where: short stacking energy: -156.710 Base-Backbone interact. energy: -0.011 local terms energy: -158.652761 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -547.546775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.546775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.750258 (E_RNA) where: Base-Base interactions energy: -390.118 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.393 local terms energy: -157.238538 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -47.996 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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -539.039045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.039045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.574253 (E_RNA) where: Base-Base interactions energy: -383.139 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.326 local terms energy: -156.181847 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -532.512592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.512592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.665598 (E_RNA) where: Base-Base interactions energy: -374.856 where: short stacking energy: -144.117 Base-Backbone interact. energy: -0.281 local terms energy: -157.528024 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -47.070 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: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -541.384759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.384759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.933844 (E_RNA) where: Base-Base interactions energy: -381.835 where: short stacking energy: -149.311 Base-Backbone interact. energy: -0.002 local terms energy: -160.097341 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -524.301590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.301590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.931640 (E_RNA) where: Base-Base interactions energy: -376.251 where: short stacking energy: -146.310 Base-Backbone interact. energy: -0.160 local terms energy: -149.378420 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -501.614760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.614760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.875315 (E_RNA) where: Base-Base interactions energy: -365.425 where: short stacking energy: -138.092 Base-Backbone interact. energy: -0.085 local terms energy: -137.189519 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -503.943402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.943402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.205618 (E_RNA) where: Base-Base interactions energy: -376.649 where: short stacking energy: -144.896 Base-Backbone interact. energy: -0.003 local terms energy: -133.167177 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.613 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -496.596758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.596758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.315815 (E_RNA) where: Base-Base interactions energy: -360.102 where: short stacking energy: -144.837 Base-Backbone interact. energy: -0.242 local terms energy: -136.971380 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -48.076 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: 257 Temperature: 1.350000 Total energy: -427.479156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.479156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.723090 (E_RNA) where: Base-Base interactions energy: -307.072 where: short stacking energy: -114.562 Base-Backbone interact. energy: -0.264 local terms energy: -124.387045 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -551.865376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.865376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.953612 (E_RNA) where: Base-Base interactions energy: -387.735 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.253 local terms energy: -163.966169 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -47.729 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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -541.149208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.149208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.624274 (E_RNA) where: Base-Base interactions energy: -376.114 where: short stacking energy: -153.835 Base-Backbone interact. energy: -0.010 local terms energy: -165.500760 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -45.357 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: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -544.114007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.114007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.313699 (E_RNA) where: Base-Base interactions energy: -382.246 where: short stacking energy: -149.440 Base-Backbone interact. energy: -0.015 local terms energy: -163.272217 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -529.121089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.121089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.374905 (E_RNA) where: Base-Base interactions energy: -375.769 where: short stacking energy: -147.769 Base-Backbone interact. energy: -0.020 local terms energy: -153.585623 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -520.727890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.727890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.958539 (E_RNA) where: Base-Base interactions energy: -375.699 where: short stacking energy: -143.340 Base-Backbone interact. energy: -0.032 local terms energy: -145.227244 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -519.199399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.199399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.697634 (E_RNA) where: Base-Base interactions energy: -372.520 where: short stacking energy: -147.026 Base-Backbone interact. energy: -0.101 local terms energy: -149.015917 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -510.877465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.877465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.214726 (E_RNA) where: Base-Base interactions energy: -370.567 where: short stacking energy: -139.271 Base-Backbone interact. energy: -0.004 local terms energy: -141.399549 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -504.621170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.621170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.157342 (E_RNA) where: Base-Base interactions energy: -368.740 where: short stacking energy: -145.668 Base-Backbone interact. energy: -0.013 local terms energy: -136.403988 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -497.361625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.361625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.835688 (E_RNA) where: Base-Base interactions energy: -366.030 where: short stacking energy: -136.002 Base-Backbone interact. energy: -0.010 local terms energy: -134.319234 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -432.557738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.557738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.838304 (E_RNA) where: Base-Base interactions energy: -310.725 where: short stacking energy: -119.071 Base-Backbone interact. energy: 0.365 local terms energy: -124.477650 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -561.043428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.043428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.295101 (E_RNA) where: Base-Base interactions energy: -395.585 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.166 local terms energy: -165.543666 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -554.403289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.403289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.503007 (E_RNA) where: Base-Base interactions energy: -393.625 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.051 local terms energy: -160.827413 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -46.711 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: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -544.437370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.437370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.893026 (E_RNA) where: Base-Base interactions energy: -380.268 where: short stacking energy: -148.442 Base-Backbone interact. energy: -0.002 local terms energy: -165.256420 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -530.434515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.434515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.778413 (E_RNA) where: Base-Base interactions energy: -384.902 where: short stacking energy: -148.378 Base-Backbone interact. energy: -0.003 local terms energy: -146.782054 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.344 (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: 259 Temperature: 1.100000 Total energy: -523.287113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.287113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.427064 (E_RNA) where: Base-Base interactions energy: -372.145 where: short stacking energy: -142.135 Base-Backbone interact. energy: -0.018 local terms energy: -151.263625 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -509.089642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.089642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.649260 (E_RNA) where: Base-Base interactions energy: -370.075 where: short stacking energy: -145.906 Base-Backbone interact. energy: -0.131 local terms energy: -139.442632 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -521.680925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.680925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.039376 (E_RNA) where: Base-Base interactions energy: -371.693 where: short stacking energy: -139.463 Base-Backbone interact. energy: -0.034 local terms energy: -150.721171 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -492.875730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.875730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.216963 (E_RNA) where: Base-Base interactions energy: -356.714 where: short stacking energy: -135.630 Base-Backbone interact. energy: -0.032 local terms energy: -136.471154 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -490.595130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.595130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.976536 (E_RNA) where: Base-Base interactions energy: -355.519 where: short stacking energy: -134.858 Base-Backbone interact. energy: 0.058 local terms energy: -135.515743 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -440.290203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.290203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.322311 (E_RNA) where: Base-Base interactions energy: -317.803 where: short stacking energy: -116.214 Base-Backbone interact. energy: 0.321 local terms energy: -124.839731 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -550.943543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.943543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.167118 (E_RNA) where: Base-Base interactions energy: -385.769 where: short stacking energy: -152.770 Base-Backbone interact. energy: -0.056 local terms energy: -165.342340 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -549.498875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.498875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.688319 (E_RNA) where: Base-Base interactions energy: -390.573 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.051 local terms energy: -159.064219 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -48.618 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: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -539.397752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.397752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.750717 (E_RNA) where: Base-Base interactions energy: -387.082 where: short stacking energy: -153.145 Base-Backbone interact. energy: -0.001 local terms energy: -152.668313 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -48.437 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: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -535.119590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.119590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.413640 (E_RNA) where: Base-Base interactions energy: -373.488 where: short stacking energy: -143.994 Base-Backbone interact. energy: -0.001 local terms energy: -161.924524 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -46.778 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: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -521.166891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.166891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.304334 (E_RNA) where: Base-Base interactions energy: -371.837 where: short stacking energy: -141.717 Base-Backbone interact. energy: -0.119 local terms energy: -149.348816 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -520.395929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.395929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.762394 (E_RNA) where: Base-Base interactions energy: -370.133 where: short stacking energy: -141.109 Base-Backbone interact. energy: -0.594 local terms energy: -150.249583 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -490.101507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.101507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.939347 (E_RNA) where: Base-Base interactions energy: -345.759 where: short stacking energy: -128.650 Base-Backbone interact. energy: -0.321 local terms energy: -144.944626 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -487.740218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.740218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.009953 (E_RNA) where: Base-Base interactions energy: -355.892 where: short stacking energy: -136.196 Base-Backbone interact. energy: -0.095 local terms energy: -132.022822 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -40.029 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: 260 Temperature: 1.300000 Total energy: -486.648104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.648104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.028122 (E_RNA) where: Base-Base interactions energy: -360.929 where: short stacking energy: -139.564 Base-Backbone interact. energy: -0.003 local terms energy: -126.096186 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -43.904 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: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -415.782466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.782466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.312849 (E_RNA) where: Base-Base interactions energy: -314.640 where: short stacking energy: -122.019 Base-Backbone interact. energy: -0.165 local terms energy: -104.020146 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -553.590942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.590942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.790150 (E_RNA) where: Base-Base interactions energy: -402.294 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.002 local terms energy: -151.494209 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -545.816141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.816141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.051067 (E_RNA) where: Base-Base interactions energy: -384.441 where: short stacking energy: -152.373 Base-Backbone interact. energy: -0.240 local terms energy: -161.370319 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -44.692 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: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -543.357555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.357555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.796925 (E_RNA) where: Base-Base interactions energy: -379.824 where: short stacking energy: -145.850 Base-Backbone interact. energy: -0.006 local terms energy: -163.966794 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -49.871 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: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -541.184158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.184158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.636249 (E_RNA) where: Base-Base interactions energy: -380.409 where: short stacking energy: -148.926 Base-Backbone interact. energy: 0.426 local terms energy: -161.652588 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -515.952598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.952598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.197962 (E_RNA) where: Base-Base interactions energy: -377.221 where: short stacking energy: -146.526 Base-Backbone interact. energy: -0.025 local terms energy: -139.283668 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -492.745288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.745288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.137926 (E_RNA) where: Base-Base interactions energy: -371.817 where: short stacking energy: -144.897 Base-Backbone interact. energy: -0.127 local terms energy: -121.194100 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -517.333565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.333565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.464954 (E_RNA) where: Base-Base interactions energy: -372.705 where: short stacking energy: -141.121 Base-Backbone interact. energy: -0.286 local terms energy: -144.779548 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -505.119442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.119442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.622601 (E_RNA) where: Base-Base interactions energy: -362.194 where: short stacking energy: -134.914 Base-Backbone interact. energy: -0.004 local terms energy: -146.230421 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.806 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -488.577423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.577423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.757482 (E_RNA) where: Base-Base interactions energy: -357.368 where: short stacking energy: -141.226 Base-Backbone interact. energy: -0.293 local terms energy: -131.096010 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -412.045104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.045104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.711051 (E_RNA) where: Base-Base interactions energy: -303.908 where: short stacking energy: -121.719 Base-Backbone interact. energy: 0.543 local terms energy: -113.357317 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -556.911247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.911247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.131425 (E_RNA) where: Base-Base interactions energy: -391.529 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.040 local terms energy: -165.561853 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -538.637994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.637994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.059972 (E_RNA) where: Base-Base interactions energy: -380.694 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.127 local terms energy: -158.239281 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -51.998 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: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -544.010046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.010046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.465736 (E_RNA) where: Base-Base interactions energy: -389.365 where: short stacking energy: -147.184 Base-Backbone interact. energy: -0.001 local terms energy: -155.100322 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -535.888902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.888902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.980654 (E_RNA) where: Base-Base interactions energy: -378.710 where: short stacking energy: -143.377 Base-Backbone interact. energy: -0.000 local terms energy: -158.130281 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.092 (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: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -525.043601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.043601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.244517 (E_RNA) where: Base-Base interactions energy: -379.753 where: short stacking energy: -146.715 Base-Backbone interact. energy: -0.213 local terms energy: -145.279117 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -518.532565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.532565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.807994 (E_RNA) where: Base-Base interactions energy: -362.769 where: short stacking energy: -141.384 Base-Backbone interact. energy: -0.185 local terms energy: -155.854730 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -518.648146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.648146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.877284 (E_RNA) where: Base-Base interactions energy: -363.922 where: short stacking energy: -145.279 Base-Backbone interact. energy: -0.002 local terms energy: -154.953153 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -502.136759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.136759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.785732 (E_RNA) where: Base-Base interactions energy: -365.044 where: short stacking energy: -141.378 Base-Backbone interact. energy: -0.008 local terms energy: -140.395941 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -489.309712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.309712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.484187 (E_RNA) where: Base-Base interactions energy: -360.046 where: short stacking energy: -135.094 Base-Backbone interact. energy: -0.089 local terms energy: -129.348924 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -41.062 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: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -424.106366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.106366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.957791 (E_RNA) where: Base-Base interactions energy: -308.073 where: short stacking energy: -114.437 Base-Backbone interact. energy: -0.152 local terms energy: -118.732612 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -557.626332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.626332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.819148 (E_RNA) where: Base-Base interactions energy: -400.354 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.005 local terms energy: -157.460192 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -546.823716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.823716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.266900 (E_RNA) where: Base-Base interactions energy: -388.817 where: short stacking energy: -154.069 Base-Backbone interact. energy: -0.004 local terms energy: -158.445422 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -539.556565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.556565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.852788 (E_RNA) where: Base-Base interactions energy: -382.956 where: short stacking energy: -151.054 Base-Backbone interact. energy: -0.010 local terms energy: -156.886501 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -543.539130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.539130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.034709 (E_RNA) where: Base-Base interactions energy: -384.832 where: short stacking energy: -153.716 Base-Backbone interact. energy: -0.013 local terms energy: -159.190094 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -523.982271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.982271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.139470 (E_RNA) where: Base-Base interactions energy: -381.700 where: short stacking energy: -145.954 Base-Backbone interact. energy: -0.002 local terms energy: -142.437409 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -46.757 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: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -513.013171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.013171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.520321 (E_RNA) where: Base-Base interactions energy: -363.493 where: short stacking energy: -141.892 Base-Backbone interact. energy: -0.372 local terms energy: -149.655193 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -42.109 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: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -521.063616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.063616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.169601 (E_RNA) where: Base-Base interactions energy: -376.477 where: short stacking energy: -145.509 Base-Backbone interact. energy: -0.013 local terms energy: -144.679376 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -43.676 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: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -486.333493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.333493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.557645 (E_RNA) where: Base-Base interactions energy: -355.070 where: short stacking energy: -128.696 Base-Backbone interact. energy: -0.003 local terms energy: -132.570590 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -489.369680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.369680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.966257 (E_RNA) where: Base-Base interactions energy: -357.289 where: short stacking energy: -135.639 Base-Backbone interact. energy: -0.920 local terms energy: -131.756936 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -41.542 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: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -424.277638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.277638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.712476 (E_RNA) where: Base-Base interactions energy: -319.440 where: short stacking energy: -115.723 Base-Backbone interact. energy: 3.855 local terms energy: -110.600029 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -560.364806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.364806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.512025 (E_RNA) where: Base-Base interactions energy: -391.981 where: short stacking energy: -148.891 Base-Backbone interact. energy: -0.003 local terms energy: -168.527990 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -552.894313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.894313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.021043 (E_RNA) where: Base-Base interactions energy: -390.855 where: short stacking energy: -155.013 Base-Backbone interact. energy: -0.010 local terms energy: -162.156870 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -536.389964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.389964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.636236 (E_RNA) where: Base-Base interactions energy: -385.750 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.001 local terms energy: -150.884991 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -536.260900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.260900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.463033 (E_RNA) where: Base-Base interactions energy: -373.093 where: short stacking energy: -140.571 Base-Backbone interact. energy: -0.048 local terms energy: -163.321384 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -514.725182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.725182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.017366 (E_RNA) where: Base-Base interactions energy: -372.350 where: short stacking energy: -145.038 Base-Backbone interact. energy: -0.017 local terms energy: -143.099274 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -515.328519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.328519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.532975 (E_RNA) where: Base-Base interactions energy: -379.524 where: short stacking energy: -142.551 Base-Backbone interact. energy: 0.887 local terms energy: -136.894993 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -506.669057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.669057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.960842 (E_RNA) where: Base-Base interactions energy: -359.721 where: short stacking energy: -138.990 Base-Backbone interact. energy: -0.002 local terms energy: -147.238128 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -48.111 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: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -486.516545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.516545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.240344 (E_RNA) where: Base-Base interactions energy: -351.896 where: short stacking energy: -133.315 Base-Backbone interact. energy: -0.155 local terms energy: -135.530744 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -487.334360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.334360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.753725 (E_RNA) where: Base-Base interactions energy: -346.323 where: short stacking energy: -127.802 Base-Backbone interact. energy: -0.094 local terms energy: -141.336842 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -43.756 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: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -403.081046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.081046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.078942 (E_RNA) where: Base-Base interactions energy: -301.307 where: short stacking energy: -102.799 Base-Backbone interact. energy: 0.585 local terms energy: -104.613878 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -545.708853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.708853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.015816 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.002 local terms energy: -147.667078 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -550.235238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.235238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.401504 (E_RNA) where: Base-Base interactions energy: -393.398 where: short stacking energy: -154.218 Base-Backbone interact. energy: 0.654 local terms energy: -157.658134 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -539.121353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.121353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.627810 (E_RNA) where: Base-Base interactions energy: -382.636 where: short stacking energy: -152.002 Base-Backbone interact. energy: 1.045 local terms energy: -158.036598 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -528.942119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.942119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.353214 (E_RNA) where: Base-Base interactions energy: -385.774 where: short stacking energy: -152.784 Base-Backbone interact. energy: -0.221 local terms energy: -143.358858 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -512.055599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.055599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.351884 (E_RNA) where: Base-Base interactions energy: -361.748 where: short stacking energy: -138.565 Base-Backbone interact. energy: -0.001 local terms energy: -150.602672 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -45.076 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: 265 Temperature: 1.150000 Total energy: -513.000858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.000858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.442614 (E_RNA) where: Base-Base interactions energy: -368.641 where: short stacking energy: -144.515 Base-Backbone interact. energy: -0.001 local terms energy: -144.800841 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -525.035867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.035867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.575510 (E_RNA) where: Base-Base interactions energy: -373.863 where: short stacking energy: -144.510 Base-Backbone interact. energy: -0.122 local terms energy: -151.590449 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -45.226 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: 265 Temperature: 1.250000 Total energy: -483.919177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.919177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.389645 (E_RNA) where: Base-Base interactions energy: -344.532 where: short stacking energy: -132.258 Base-Backbone interact. energy: 1.186 local terms energy: -141.055816 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -487.281052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.281052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.679313 (E_RNA) where: Base-Base interactions energy: -353.228 where: short stacking energy: -139.047 Base-Backbone interact. energy: -0.003 local terms energy: -134.581098 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -424.133526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.133526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.688566 (E_RNA) where: Base-Base interactions energy: -315.687 where: short stacking energy: -122.585 Base-Backbone interact. energy: 4.745 local terms energy: -118.753303 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -557.766079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.766079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.876451 (E_RNA) where: Base-Base interactions energy: -387.777 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.003 local terms energy: -170.096625 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -50.304 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: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -547.721438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.721438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.830006 (E_RNA) where: Base-Base interactions energy: -393.999 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.001 local terms energy: -153.830238 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -47.006 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: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -523.793694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.793694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.928872 (E_RNA) where: Base-Base interactions energy: -374.978 where: short stacking energy: -148.394 Base-Backbone interact. energy: -0.007 local terms energy: -150.648261 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -533.623371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.623371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.895208 (E_RNA) where: Base-Base interactions energy: -382.115 where: short stacking energy: -148.358 Base-Backbone interact. energy: -0.052 local terms energy: -151.728656 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -523.982963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.982963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.264353 (E_RNA) where: Base-Base interactions energy: -369.842 where: short stacking energy: -141.139 Base-Backbone interact. energy: -0.014 local terms energy: -154.407444 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -507.648364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.648364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.133418 (E_RNA) where: Base-Base interactions energy: -359.983 where: short stacking energy: -137.229 Base-Backbone interact. energy: -0.063 local terms energy: -148.087624 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -506.092749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.092749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.747343 (E_RNA) where: Base-Base interactions energy: -365.986 where: short stacking energy: -148.342 Base-Backbone interact. energy: -0.019 local terms energy: -140.742124 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -488.643267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.643267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.061521 (E_RNA) where: Base-Base interactions energy: -350.332 where: short stacking energy: -130.320 Base-Backbone interact. energy: -0.185 local terms energy: -138.544931 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -491.791655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.791655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.499307 (E_RNA) where: Base-Base interactions energy: -352.547 where: short stacking energy: -133.120 Base-Backbone interact. energy: 0.390 local terms energy: -141.119946 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -410.880550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.880550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.431532 (E_RNA) where: Base-Base interactions energy: -301.895 where: short stacking energy: -116.055 Base-Backbone interact. energy: -0.743 local terms energy: -111.793746 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -557.356992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.356992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.615479 (E_RNA) where: Base-Base interactions energy: -393.057 where: short stacking energy: -154.830 Base-Backbone interact. energy: -0.041 local terms energy: -164.599181 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -538.125576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.125576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.229651 (E_RNA) where: Base-Base interactions energy: -382.287 where: short stacking energy: -151.648 Base-Backbone interact. energy: -0.191 local terms energy: -155.751285 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -533.904735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.904735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.177422 (E_RNA) where: Base-Base interactions energy: -383.388 where: short stacking energy: -146.077 Base-Backbone interact. energy: -0.057 local terms energy: -150.732772 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -532.302089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.302089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.666317 (E_RNA) where: Base-Base interactions energy: -382.217 where: short stacking energy: -148.693 Base-Backbone interact. energy: -0.090 local terms energy: -150.359136 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -513.161633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.161633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.348300 (E_RNA) where: Base-Base interactions energy: -367.620 where: short stacking energy: -139.856 Base-Backbone interact. energy: -0.004 local terms energy: -145.724528 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -528.363365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.363365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.504306 (E_RNA) where: Base-Base interactions energy: -381.976 where: short stacking energy: -143.380 Base-Backbone interact. energy: -0.254 local terms energy: -146.274340 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -484.249910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.249910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.791765 (E_RNA) where: Base-Base interactions energy: -345.384 where: short stacking energy: -133.433 Base-Backbone interact. energy: -0.001 local terms energy: -139.406984 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -484.573624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.573624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.149429 (E_RNA) where: Base-Base interactions energy: -359.832 where: short stacking energy: -137.853 Base-Backbone interact. energy: 3.177 local terms energy: -130.193062 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -482.119167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.119167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.002776 (E_RNA) where: Base-Base interactions energy: -350.731 where: short stacking energy: -125.022 Base-Backbone interact. energy: -0.141 local terms energy: -132.130057 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -417.891332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.891332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.698757 (E_RNA) where: Base-Base interactions energy: -306.797 where: short stacking energy: -112.004 Base-Backbone interact. energy: 0.573 local terms energy: -114.474509 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -550.008635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.008635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.392016 (E_RNA) where: Base-Base interactions energy: -398.493 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.129 local terms energy: -151.772124 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -549.898163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.898163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.163815 (E_RNA) where: Base-Base interactions energy: -388.069 where: short stacking energy: -153.258 Base-Backbone interact. energy: -0.529 local terms energy: -161.565476 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -47.624 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: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -532.620585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.620585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.894251 (E_RNA) where: Base-Base interactions energy: -380.959 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.247 local terms energy: -151.687977 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -529.705867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.705867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.801364 (E_RNA) where: Base-Base interactions energy: -380.010 where: short stacking energy: -150.998 Base-Backbone interact. energy: -0.008 local terms energy: -149.784229 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -509.126072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.126072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.195627 (E_RNA) where: Base-Base interactions energy: -362.617 where: short stacking energy: -130.048 Base-Backbone interact. energy: -0.099 local terms energy: -146.479546 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -506.397625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.397625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.880756 (E_RNA) where: Base-Base interactions energy: -367.850 where: short stacking energy: -141.550 Base-Backbone interact. energy: -0.027 local terms energy: -139.004138 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -503.115529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.115529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.578043 (E_RNA) where: Base-Base interactions energy: -366.015 where: short stacking energy: -137.459 Base-Backbone interact. energy: -0.041 local terms energy: -137.522285 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -495.201916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.201916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.542660 (E_RNA) where: Base-Base interactions energy: -353.932 where: short stacking energy: -131.221 Base-Backbone interact. energy: -0.318 local terms energy: -143.585032 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -439.333920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.333920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.961852 (E_RNA) where: Base-Base interactions energy: -317.672 where: short stacking energy: -112.634 Base-Backbone interact. energy: -0.233 local terms energy: -123.680342 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -469.233984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.233984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.555299 (E_RNA) where: Base-Base interactions energy: -341.871 where: short stacking energy: -137.738 Base-Backbone interact. energy: -0.107 local terms energy: -128.577251 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -553.290746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.290746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.832440 (E_RNA) where: Base-Base interactions energy: -393.049 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.010 local terms energy: -163.157630 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -540.963189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.963189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.161886 (E_RNA) where: Base-Base interactions energy: -374.476 where: short stacking energy: -145.193 Base-Backbone interact. energy: -0.216 local terms energy: -166.469615 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -46.208 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: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -541.758139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.758139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.010097 (E_RNA) where: Base-Base interactions energy: -387.190 where: short stacking energy: -150.694 Base-Backbone interact. energy: -0.000 local terms energy: -154.819812 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -525.998149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.998149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.257529 (E_RNA) where: Base-Base interactions energy: -366.922 where: short stacking energy: -133.092 Base-Backbone interact. energy: -0.113 local terms energy: -159.222921 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -515.804353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.804353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.901925 (E_RNA) where: Base-Base interactions energy: -379.935 where: short stacking energy: -143.200 Base-Backbone interact. energy: -0.251 local terms energy: -135.716413 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -506.553442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.553442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.795143 (E_RNA) where: Base-Base interactions energy: -366.832 where: short stacking energy: -145.241 Base-Backbone interact. energy: -0.165 local terms energy: -139.798107 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -46.994 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: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -504.461348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.461348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.598876 (E_RNA) where: Base-Base interactions energy: -359.375 where: short stacking energy: -129.765 Base-Backbone interact. energy: -0.055 local terms energy: -145.168977 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -506.106091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.106091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.529605 (E_RNA) where: Base-Base interactions energy: -365.451 where: short stacking energy: -140.081 Base-Backbone interact. energy: -0.001 local terms energy: -143.269654 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -434.897979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.897979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.800331 (E_RNA) where: Base-Base interactions energy: -311.892 where: short stacking energy: -119.899 Base-Backbone interact. energy: 1.896 local terms energy: -126.804161 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 1.902 (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: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -486.936949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.936949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.131278 (E_RNA) where: Base-Base interactions energy: -365.667 where: short stacking energy: -136.432 Base-Backbone interact. energy: -0.022 local terms energy: -121.442321 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -562.566999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.566999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.623688 (E_RNA) where: Base-Base interactions energy: -400.189 where: short stacking energy: -157.256 Base-Backbone interact. energy: -0.438 local terms energy: -161.997014 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -529.390690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.390690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.500550 (E_RNA) where: Base-Base interactions energy: -374.988 where: short stacking energy: -140.988 Base-Backbone interact. energy: 0.615 local terms energy: -155.844600 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -522.483538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.483538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.513628 (E_RNA) where: Base-Base interactions energy: -374.263 where: short stacking energy: -140.634 Base-Backbone interact. energy: -0.005 local terms energy: -148.245833 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -524.789899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.789899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.973716 (E_RNA) where: Base-Base interactions energy: -378.652 where: short stacking energy: -145.683 Base-Backbone interact. energy: -0.122 local terms energy: -146.199654 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -44.802 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: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -517.956146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.956146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.373272 (E_RNA) where: Base-Base interactions energy: -374.078 where: short stacking energy: -145.309 Base-Backbone interact. energy: -0.017 local terms energy: -144.278437 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -43.850 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: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -510.235659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.235659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.988460 (E_RNA) where: Base-Base interactions energy: -359.570 where: short stacking energy: -137.482 Base-Backbone interact. energy: -0.353 local terms energy: -151.066121 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -45.788 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: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -502.335300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.335300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.775701 (E_RNA) where: Base-Base interactions energy: -363.274 where: short stacking energy: -141.838 Base-Backbone interact. energy: -0.008 local terms energy: -139.815560 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -491.134878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.134878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.517498 (E_RNA) where: Base-Base interactions energy: -357.263 where: short stacking energy: -139.019 Base-Backbone interact. energy: -0.001 local terms energy: -136.804665 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -508.751317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.751317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.172304 (E_RNA) where: Base-Base interactions energy: -374.347 where: short stacking energy: -142.309 Base-Backbone interact. energy: -0.004 local terms energy: -134.821674 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -419.571096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.571096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.894888 (E_RNA) where: Base-Base interactions energy: -313.256 where: short stacking energy: -112.932 Base-Backbone interact. energy: -0.002 local terms energy: -108.637424 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 2.324 (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: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -551.859903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.859903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.030277 (E_RNA) where: Base-Base interactions energy: -393.181 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.575 local terms energy: -158.274123 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -46.178 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: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -545.062426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.062426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.129564 (E_RNA) where: Base-Base interactions energy: -387.927 where: short stacking energy: -150.071 Base-Backbone interact. energy: -0.002 local terms energy: -157.201063 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -528.867972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.867972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.331968 (E_RNA) where: Base-Base interactions energy: -375.695 where: short stacking energy: -138.235 Base-Backbone interact. energy: 0.330 local terms energy: -155.739735 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -528.429214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.429214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.094318 (E_RNA) where: Base-Base interactions energy: -366.322 where: short stacking energy: -145.780 Base-Backbone interact. energy: -0.009 local terms energy: -162.763590 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -48.940 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: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -522.862265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.862265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.372258 (E_RNA) where: Base-Base interactions energy: -380.123 where: short stacking energy: -144.222 Base-Backbone interact. energy: -0.002 local terms energy: -143.248010 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -49.981 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: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -503.053897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.053897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.221127 (E_RNA) where: Base-Base interactions energy: -370.034 where: short stacking energy: -148.915 Base-Backbone interact. energy: -0.024 local terms energy: -134.925384 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -504.074604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.074604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.656195 (E_RNA) where: Base-Base interactions energy: -365.739 where: short stacking energy: -141.355 Base-Backbone interact. energy: -0.006 local terms energy: -138.911212 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -43.446 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: 271 Temperature: 1.250000 Total energy: -505.995199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.995199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.474524 (E_RNA) where: Base-Base interactions energy: -358.114 where: short stacking energy: -130.592 Base-Backbone interact. energy: -0.093 local terms energy: -148.267339 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -474.798816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.798816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.320539 (E_RNA) where: Base-Base interactions energy: -337.894 where: short stacking energy: -130.054 Base-Backbone interact. energy: -0.020 local terms energy: -138.216010 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -415.964201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.964201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.857456 (E_RNA) where: Base-Base interactions energy: -296.983 where: short stacking energy: -112.354 Base-Backbone interact. energy: -0.109 local terms energy: -122.766209 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -554.679040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.679040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.001058 (E_RNA) where: Base-Base interactions energy: -394.152 where: short stacking energy: -148.048 Base-Backbone interact. energy: -0.006 local terms energy: -160.843153 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -552.200586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.200586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.378925 (E_RNA) where: Base-Base interactions energy: -389.529 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.042 local terms energy: -162.808349 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -550.074912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.074912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.334097 (E_RNA) where: Base-Base interactions energy: -390.703 where: short stacking energy: -152.015 Base-Backbone interact. energy: -0.002 local terms energy: -159.628971 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -50.510 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: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -521.113031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.113031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.345846 (E_RNA) where: Base-Base interactions energy: -372.017 where: short stacking energy: -140.001 Base-Backbone interact. energy: -0.037 local terms energy: -149.475096 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -526.987239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.987239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.464946 (E_RNA) where: Base-Base interactions energy: -376.625 where: short stacking energy: -150.318 Base-Backbone interact. energy: -0.351 local terms energy: -150.488904 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -47.274 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: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -516.745975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.745975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.275582 (E_RNA) where: Base-Base interactions energy: -376.566 where: short stacking energy: -145.820 Base-Backbone interact. energy: -0.006 local terms energy: -140.703637 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -510.500977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.500977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.782387 (E_RNA) where: Base-Base interactions energy: -364.813 where: short stacking energy: -144.570 Base-Backbone interact. energy: -0.016 local terms energy: -145.954132 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -488.042036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.042036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.707765 (E_RNA) where: Base-Base interactions energy: -352.198 where: short stacking energy: -135.461 Base-Backbone interact. energy: -0.007 local terms energy: -136.503267 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -472.547044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.547044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.922804 (E_RNA) where: Base-Base interactions energy: -342.034 where: short stacking energy: -128.109 Base-Backbone interact. energy: -0.244 local terms energy: -133.645151 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -422.272737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.272737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.741218 (E_RNA) where: Base-Base interactions energy: -304.810 where: short stacking energy: -103.475 Base-Backbone interact. energy: -0.613 local terms energy: -118.318317 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -31.215 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -546.289902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.289902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.511002 (E_RNA) where: Base-Base interactions energy: -390.716 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.023 local terms energy: -155.772294 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -544.319057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.319057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.573421 (E_RNA) where: Base-Base interactions energy: -382.103 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.120 local terms energy: -162.350208 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -547.277033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.277033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.478150 (E_RNA) where: Base-Base interactions energy: -392.271 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.010 local terms energy: -155.197138 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -50.549 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: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -528.582819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.582819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.762105 (E_RNA) where: Base-Base interactions energy: -381.491 where: short stacking energy: -145.147 Base-Backbone interact. energy: -0.111 local terms energy: -147.160056 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -46.257 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: 273 Temperature: 1.100000 Total energy: -500.154133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.154133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.423486 (E_RNA) where: Base-Base interactions energy: -348.716 where: short stacking energy: -127.117 Base-Backbone interact. energy: -0.059 local terms energy: -151.648648 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -45.707 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: 273 Temperature: 1.150000 Total energy: -520.232381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.232381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.628540 (E_RNA) where: Base-Base interactions energy: -369.973 where: short stacking energy: -142.026 Base-Backbone interact. energy: -0.001 local terms energy: -150.654605 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -46.874 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: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -495.709368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.709368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.176137 (E_RNA) where: Base-Base interactions energy: -363.221 where: short stacking energy: -132.991 Base-Backbone interact. energy: -0.120 local terms energy: -132.834358 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -41.399 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: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -493.528976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.528976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.009614 (E_RNA) where: Base-Base interactions energy: -353.011 where: short stacking energy: -132.605 Base-Backbone interact. energy: -0.007 local terms energy: -141.266341 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -488.312575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.312575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.666407 (E_RNA) where: Base-Base interactions energy: -357.668 where: short stacking energy: -135.368 Base-Backbone interact. energy: -0.011 local terms energy: -130.987514 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -424.865268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.865268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.006515 (E_RNA) where: Base-Base interactions energy: -302.057 where: short stacking energy: -119.427 Base-Backbone interact. energy: -0.045 local terms energy: -127.904447 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -551.853181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.853181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.056946 (E_RNA) where: Base-Base interactions energy: -384.443 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.000 local terms energy: -167.613450 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -49.530 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: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -550.914674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.914674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.193447 (E_RNA) where: Base-Base interactions energy: -386.526 where: short stacking energy: -153.287 Base-Backbone interact. energy: -0.043 local terms energy: -164.624546 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -530.902135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.902135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.115267 (E_RNA) where: Base-Base interactions energy: -383.237 where: short stacking energy: -155.159 Base-Backbone interact. energy: -0.213 local terms energy: -147.664690 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -541.263336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.263336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.631100 (E_RNA) where: Base-Base interactions energy: -385.879 where: short stacking energy: -152.120 Base-Backbone interact. energy: -0.126 local terms energy: -155.625305 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -530.743750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.743750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.186570 (E_RNA) where: Base-Base interactions energy: -376.342 where: short stacking energy: -147.591 Base-Backbone interact. energy: -0.005 local terms energy: -154.839185 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -500.747949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.747949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.007274 (E_RNA) where: Base-Base interactions energy: -350.791 where: short stacking energy: -133.260 Base-Backbone interact. energy: -0.054 local terms energy: -151.484626 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -501.299165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.299165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.818919 (E_RNA) where: Base-Base interactions energy: -361.904 where: short stacking energy: -138.828 Base-Backbone interact. energy: -0.357 local terms energy: -141.655008 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -489.282877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.282877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.504416 (E_RNA) where: Base-Base interactions energy: -347.731 where: short stacking energy: -128.321 Base-Backbone interact. energy: -0.038 local terms energy: -141.735487 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -490.488792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.488792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.291518 (E_RNA) where: Base-Base interactions energy: -355.981 where: short stacking energy: -134.721 Base-Backbone interact. energy: -0.245 local terms energy: -135.066008 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -418.068629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.068629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.425663 (E_RNA) where: Base-Base interactions energy: -295.664 where: short stacking energy: -109.318 Base-Backbone interact. energy: -1.167 local terms energy: -126.594568 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -560.026004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.026004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.146290 (E_RNA) where: Base-Base interactions energy: -392.959 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.001 local terms energy: -167.185814 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -551.643243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.643243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.145344 (E_RNA) where: Base-Base interactions energy: -380.672 where: short stacking energy: -150.130 Base-Backbone interact. energy: -0.125 local terms energy: -171.349002 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -530.586457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.586457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.852721 (E_RNA) where: Base-Base interactions energy: -376.946 where: short stacking energy: -148.863 Base-Backbone interact. energy: -0.410 local terms energy: -153.496846 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -541.159900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.159900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.342784 (E_RNA) where: Base-Base interactions energy: -387.596 where: short stacking energy: -152.345 Base-Backbone interact. energy: -0.006 local terms energy: -153.741264 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -525.267005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.267005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.533683 (E_RNA) where: Base-Base interactions energy: -373.758 where: short stacking energy: -146.104 Base-Backbone interact. energy: -0.002 local terms energy: -151.774198 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -45.359 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: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -500.518117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.518117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.494524 (E_RNA) where: Base-Base interactions energy: -363.967 where: short stacking energy: -139.880 Base-Backbone interact. energy: -0.054 local terms energy: -138.242430 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -493.560906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.560906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.965930 (E_RNA) where: Base-Base interactions energy: -354.388 where: short stacking energy: -137.480 Base-Backbone interact. energy: -0.011 local terms energy: -139.566909 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -40.523 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: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -487.343874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.343874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.859259 (E_RNA) where: Base-Base interactions energy: -358.741 where: short stacking energy: -135.251 Base-Backbone interact. energy: -0.872 local terms energy: -128.246700 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -43.231 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: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -477.848092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.848092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.350291 (E_RNA) where: Base-Base interactions energy: -351.543 where: short stacking energy: -128.312 Base-Backbone interact. energy: -1.317 local terms energy: -125.490790 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -38.471 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: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -381.505901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.505901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.546607 (E_RNA) where: Base-Base interactions energy: -294.778 where: short stacking energy: -100.908 Base-Backbone interact. energy: -0.407 local terms energy: -91.360846 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 5.041 (S_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: 276 Temperature: 0.900000 Total energy: -556.822953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.822953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.919619 (E_RNA) where: Base-Base interactions energy: -390.381 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.001 local terms energy: -166.537342 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -552.893931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.893931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.113692 (E_RNA) where: Base-Base interactions energy: -386.787 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.003 local terms energy: -166.323645 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -533.471240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.471240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.655726 (E_RNA) where: Base-Base interactions energy: -379.883 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.001 local terms energy: -156.084635 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.314 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -533.004957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.004957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.354144 (E_RNA) where: Base-Base interactions energy: -376.717 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.066 local terms energy: -156.571248 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -523.788439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.788439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.119147 (E_RNA) where: Base-Base interactions energy: -374.507 where: short stacking energy: -141.223 Base-Backbone interact. energy: -0.619 local terms energy: -148.993612 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -46.439 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: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -524.081961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.081961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.198328 (E_RNA) where: Base-Base interactions energy: -377.560 where: short stacking energy: -141.110 Base-Backbone interact. energy: -0.162 local terms energy: -149.722962 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -507.066540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.066540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.386598 (E_RNA) where: Base-Base interactions energy: -359.509 where: short stacking energy: -141.409 Base-Backbone interact. energy: -0.352 local terms energy: -147.525507 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -494.308373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.308373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.849574 (E_RNA) where: Base-Base interactions energy: -361.301 where: short stacking energy: -140.831 Base-Backbone interact. energy: -0.005 local terms energy: -133.925372 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -489.843266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.843266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.615938 (E_RNA) where: Base-Base interactions energy: -359.652 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.002 local terms energy: -130.961971 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -426.998670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.998670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.990855 (E_RNA) where: Base-Base interactions energy: -327.403 where: short stacking energy: -115.802 Base-Backbone interact. energy: -0.109 local terms energy: -101.478696 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -559.057900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.057900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.222144 (E_RNA) where: Base-Base interactions energy: -394.629 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.001 local terms energy: -164.592331 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -538.717981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.717981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.878137 (E_RNA) where: Base-Base interactions energy: -381.910 where: short stacking energy: -146.945 Base-Backbone interact. energy: -0.106 local terms energy: -156.862014 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -546.314347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.314347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.450480 (E_RNA) where: Base-Base interactions energy: -392.601 where: short stacking energy: -159.862 Base-Backbone interact. energy: -0.002 local terms energy: -153.847991 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -49.223 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: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -532.627297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.627297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.051542 (E_RNA) where: Base-Base interactions energy: -384.753 where: short stacking energy: -147.020 Base-Backbone interact. energy: -0.001 local terms energy: -148.296863 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -527.722607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.722607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.065470 (E_RNA) where: Base-Base interactions energy: -375.593 where: short stacking energy: -152.736 Base-Backbone interact. energy: -0.766 local terms energy: -151.706447 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -509.289709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.289709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.460543 (E_RNA) where: Base-Base interactions energy: -363.276 where: short stacking energy: -139.050 Base-Backbone interact. energy: -0.006 local terms energy: -146.406100 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.171 (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: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -513.027183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.027183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.780734 (E_RNA) where: Base-Base interactions energy: -368.798 where: short stacking energy: -142.682 Base-Backbone interact. energy: -0.018 local terms energy: -144.964262 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -492.075073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.075073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.437065 (E_RNA) where: Base-Base interactions energy: -354.316 where: short stacking energy: -142.552 Base-Backbone interact. energy: -0.100 local terms energy: -138.021073 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -43.565 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: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -476.892563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.892563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.607892 (E_RNA) where: Base-Base interactions energy: -347.558 where: short stacking energy: -127.075 Base-Backbone interact. energy: -0.004 local terms energy: -130.045323 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -41.569 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: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -428.401135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.401135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.461342 (E_RNA) where: Base-Base interactions energy: -319.187 where: short stacking energy: -123.765 Base-Backbone interact. energy: -0.236 local terms energy: -114.037992 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 5.060 (S_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: 278 Temperature: 0.900000 Total energy: -565.993660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.993660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.044334 (E_RNA) where: Base-Base interactions energy: -396.625 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.039 local terms energy: -169.380020 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -541.123060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.123060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.304035 (E_RNA) where: Base-Base interactions energy: -386.348 where: short stacking energy: -150.514 Base-Backbone interact. energy: -0.005 local terms energy: -154.951203 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -46.100 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: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -550.385430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.385430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.630845 (E_RNA) where: Base-Base interactions energy: -381.663 where: short stacking energy: -148.602 Base-Backbone interact. energy: -0.009 local terms energy: -168.959041 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -525.879054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.879054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.136771 (E_RNA) where: Base-Base interactions energy: -374.114 where: short stacking energy: -145.720 Base-Backbone interact. energy: 0.328 local terms energy: -152.350987 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -516.677526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.677526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.913105 (E_RNA) where: Base-Base interactions energy: -367.620 where: short stacking energy: -141.829 Base-Backbone interact. energy: -0.047 local terms energy: -151.507628 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -518.756321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.756321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.186680 (E_RNA) where: Base-Base interactions energy: -376.324 where: short stacking energy: -148.445 Base-Backbone interact. energy: -0.008 local terms energy: -143.744378 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -503.915982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.915982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.319930 (E_RNA) where: Base-Base interactions energy: -366.413 where: short stacking energy: -143.699 Base-Backbone interact. energy: -0.284 local terms energy: -137.622929 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -497.427026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.427026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.826492 (E_RNA) where: Base-Base interactions energy: -364.155 where: short stacking energy: -142.268 Base-Backbone interact. energy: -0.765 local terms energy: -132.906726 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -482.824049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.824049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.436857 (E_RNA) where: Base-Base interactions energy: -328.787 where: short stacking energy: -128.831 Base-Backbone interact. energy: -0.039 local terms energy: -157.319707 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -430.137025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.137025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.445832 (E_RNA) where: Base-Base interactions energy: -306.440 where: short stacking energy: -114.607 Base-Backbone interact. energy: -0.377 local terms energy: -124.629385 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -31.984 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -562.667722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.667722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.898144 (E_RNA) where: Base-Base interactions energy: -397.518 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.126 local terms energy: -165.254313 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.789 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: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -535.906206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.906206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.079400 (E_RNA) where: Base-Base interactions energy: -381.883 where: short stacking energy: -147.501 Base-Backbone interact. energy: -0.579 local terms energy: -153.616797 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -541.351273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.351273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.437798 (E_RNA) where: Base-Base interactions energy: -383.848 where: short stacking energy: -148.383 Base-Backbone interact. energy: -0.011 local terms energy: -157.578881 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -534.791456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.791456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.905289 (E_RNA) where: Base-Base interactions energy: -378.406 where: short stacking energy: -150.851 Base-Backbone interact. energy: -0.096 local terms energy: -156.403079 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -522.439961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.439961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.709904 (E_RNA) where: Base-Base interactions energy: -373.808 where: short stacking energy: -148.205 Base-Backbone interact. energy: -0.471 local terms energy: -151.450117 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -505.388285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.388285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.628406 (E_RNA) where: Base-Base interactions energy: -363.803 where: short stacking energy: -133.790 Base-Backbone interact. energy: -0.019 local terms energy: -141.806974 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -41.232 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: 279 Temperature: 1.200000 Total energy: -514.125743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.125743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.534874 (E_RNA) where: Base-Base interactions energy: -360.116 where: short stacking energy: -145.567 Base-Backbone interact. energy: -0.005 local terms energy: -154.413122 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -492.543744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.543744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.975286 (E_RNA) where: Base-Base interactions energy: -352.709 where: short stacking energy: -134.762 Base-Backbone interact. energy: -0.095 local terms energy: -140.312378 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -488.193275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.193275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.720999 (E_RNA) where: Base-Base interactions energy: -346.945 where: short stacking energy: -134.599 Base-Backbone interact. energy: -0.026 local terms energy: -141.750547 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -396.618568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.618568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.652462 (E_RNA) where: Base-Base interactions energy: -279.199 where: short stacking energy: -95.973 Base-Backbone interact. energy: 1.081 local terms energy: -123.534024 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 5.034 (S_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: 280 Temperature: 0.900000 Total energy: -549.677158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.677158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.920112 (E_RNA) where: Base-Base interactions energy: -389.042 where: short stacking energy: -154.123 Base-Backbone interact. energy: -0.001 local terms energy: -160.877735 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -545.997772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.997772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.404699 (E_RNA) where: Base-Base interactions energy: -390.578 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.100 local terms energy: -155.727037 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -545.479662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.479662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.720132 (E_RNA) where: Base-Base interactions energy: -393.664 where: short stacking energy: -153.493 Base-Backbone interact. energy: -0.250 local terms energy: -151.806204 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -44.838 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: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -527.424714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.424714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.544892 (E_RNA) where: Base-Base interactions energy: -377.706 where: short stacking energy: -142.238 Base-Backbone interact. energy: -0.002 local terms energy: -149.836967 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -42.012 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: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -517.528430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.528430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.366798 (E_RNA) where: Base-Base interactions energy: -372.585 where: short stacking energy: -141.686 Base-Backbone interact. energy: -0.029 local terms energy: -145.752062 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -43.477 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: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -502.946943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.946943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.464054 (E_RNA) where: Base-Base interactions energy: -368.466 where: short stacking energy: -138.462 Base-Backbone interact. energy: 0.041 local terms energy: -135.391504 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -513.748555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.748555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.053081 (E_RNA) where: Base-Base interactions energy: -366.534 where: short stacking energy: -144.267 Base-Backbone interact. energy: -0.009 local terms energy: -150.866202 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -489.882576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.882576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.425633 (E_RNA) where: Base-Base interactions energy: -355.039 where: short stacking energy: -130.937 Base-Backbone interact. energy: -0.064 local terms energy: -135.322409 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -469.931178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.931178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.577116 (E_RNA) where: Base-Base interactions energy: -346.211 where: short stacking energy: -127.672 Base-Backbone interact. energy: -0.096 local terms energy: -124.270547 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -41.065 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: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -399.435282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.435282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.378467 (E_RNA) where: Base-Base interactions energy: -292.255 where: short stacking energy: -117.534 Base-Backbone interact. energy: -0.019 local terms energy: -116.105037 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 8.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -552.843284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.843284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.941880 (E_RNA) where: Base-Base interactions energy: -387.295 where: short stacking energy: -144.809 Base-Backbone interact. energy: -0.035 local terms energy: -165.611985 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -554.335847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.335847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.410514 (E_RNA) where: Base-Base interactions energy: -396.220 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.002 local terms energy: -158.188726 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -554.161845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.161845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.349932 (E_RNA) where: Base-Base interactions energy: -389.117 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.000 local terms energy: -165.232170 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -48.973 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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -520.588203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.588203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.806057 (E_RNA) where: Base-Base interactions energy: -363.760 where: short stacking energy: -139.389 Base-Backbone interact. energy: -0.024 local terms energy: -157.021218 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -531.263764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.263764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.551101 (E_RNA) where: Base-Base interactions energy: -379.363 where: short stacking energy: -146.244 Base-Backbone interact. energy: -0.016 local terms energy: -152.171845 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -47.126 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: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -514.166635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.166635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.420553 (E_RNA) where: Base-Base interactions energy: -373.793 where: short stacking energy: -144.708 Base-Backbone interact. energy: -0.457 local terms energy: -140.298017 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.254 (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: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -508.163593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.163593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.525248 (E_RNA) where: Base-Base interactions energy: -364.787 where: short stacking energy: -142.687 Base-Backbone interact. energy: -0.013 local terms energy: -148.520025 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.794 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -507.506976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.506976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.769021 (E_RNA) where: Base-Base interactions energy: -361.449 where: short stacking energy: -139.418 Base-Backbone interact. energy: -0.005 local terms energy: -146.315431 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -496.001349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.001349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.269101 (E_RNA) where: Base-Base interactions energy: -373.843 where: short stacking energy: -150.424 Base-Backbone interact. energy: -0.012 local terms energy: -122.413706 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -404.742638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.742638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.780933 (E_RNA) where: Base-Base interactions energy: -294.366 where: short stacking energy: -112.051 Base-Backbone interact. energy: -0.047 local terms energy: -119.368201 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 9.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -555.327645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.327645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.693744 (E_RNA) where: Base-Base interactions energy: -391.491 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.239 local terms energy: -163.963533 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -547.004568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.004568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.321333 (E_RNA) where: Base-Base interactions energy: -385.402 where: short stacking energy: -152.790 Base-Backbone interact. energy: -0.115 local terms energy: -161.804454 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -529.135326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.135326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.282537 (E_RNA) where: Base-Base interactions energy: -381.882 where: short stacking energy: -145.734 Base-Backbone interact. energy: -0.107 local terms energy: -147.294173 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -550.665199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.665199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.871570 (E_RNA) where: Base-Base interactions energy: -390.156 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.004 local terms energy: -160.711103 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -51.192 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: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -531.878808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.878808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.405962 (E_RNA) where: Base-Base interactions energy: -380.749 where: short stacking energy: -153.501 Base-Backbone interact. energy: -0.003 local terms energy: -151.653931 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -508.089669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.089669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.375893 (E_RNA) where: Base-Base interactions energy: -366.489 where: short stacking energy: -139.347 Base-Backbone interact. energy: -0.583 local terms energy: -141.303184 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -501.430370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.430370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.673643 (E_RNA) where: Base-Base interactions energy: -349.212 where: short stacking energy: -138.664 Base-Backbone interact. energy: -0.049 local terms energy: -152.412644 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -46.351 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: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -498.088063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.088063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.505453 (E_RNA) where: Base-Base interactions energy: -363.253 where: short stacking energy: -133.942 Base-Backbone interact. energy: 3.563 local terms energy: -138.815728 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -42.659 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: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -508.026578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.026578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.205317 (E_RNA) where: Base-Base interactions energy: -367.945 where: short stacking energy: -145.505 Base-Backbone interact. energy: 0.966 local terms energy: -141.463731 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -412.001502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.001502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.974472 (E_RNA) where: Base-Base interactions energy: -292.233 where: short stacking energy: -111.303 Base-Backbone interact. energy: -0.760 local terms energy: -121.981776 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 2.973 (S_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: 283 Temperature: 0.900000 Total energy: -553.356432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.356432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.722623 (E_RNA) where: Base-Base interactions energy: -391.021 where: short stacking energy: -152.453 Base-Backbone interact. energy: -0.007 local terms energy: -163.932444 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -543.188624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.188624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.556117 (E_RNA) where: Base-Base interactions energy: -386.245 where: short stacking energy: -150.251 Base-Backbone interact. energy: -0.003 local terms energy: -157.307226 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -48.148 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: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -533.848634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.848634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.924375 (E_RNA) where: Base-Base interactions energy: -377.528 where: short stacking energy: -145.750 Base-Backbone interact. energy: -0.015 local terms energy: -156.381020 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -525.366149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.366149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.842290 (E_RNA) where: Base-Base interactions energy: -379.833 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.291 local terms energy: -145.717703 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -44.147 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: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -528.485509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.485509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.047068 (E_RNA) where: Base-Base interactions energy: -374.182 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.004 local terms energy: -154.860467 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -43.346 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: 283 Temperature: 1.150000 Total energy: -526.632150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.632150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.017431 (E_RNA) where: Base-Base interactions energy: -374.418 where: short stacking energy: -144.902 Base-Backbone interact. energy: -0.014 local terms energy: -152.585379 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -503.049038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.049038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.527919 (E_RNA) where: Base-Base interactions energy: -364.097 where: short stacking energy: -140.430 Base-Backbone interact. energy: -0.063 local terms energy: -139.368405 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -495.187253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.187253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.699160 (E_RNA) where: Base-Base interactions energy: -358.240 where: short stacking energy: -140.945 Base-Backbone interact. energy: -0.239 local terms energy: -137.220614 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -498.175755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.175755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.636983 (E_RNA) where: Base-Base interactions energy: -359.891 where: short stacking energy: -141.888 Base-Backbone interact. energy: 0.330 local terms energy: -139.075281 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -46.420 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -408.758346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.758346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.030568 (E_RNA) where: Base-Base interactions energy: -292.306 where: short stacking energy: -102.988 Base-Backbone interact. energy: -0.001 local terms energy: -118.723598 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -556.295752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.295752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.549173 (E_RNA) where: Base-Base interactions energy: -396.832 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.000 local terms energy: -160.275652 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -542.876086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.876086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.195454 (E_RNA) where: Base-Base interactions energy: -390.004 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.171 local terms energy: -153.020821 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -42.591 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: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -527.090926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.090926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.392851 (E_RNA) where: Base-Base interactions energy: -379.127 where: short stacking energy: -144.779 Base-Backbone interact. energy: -0.002 local terms energy: -148.263724 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -512.620767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.620767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.902784 (E_RNA) where: Base-Base interactions energy: -376.172 where: short stacking energy: -148.342 Base-Backbone interact. energy: -0.209 local terms energy: -136.521892 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -42.943 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: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -528.946285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.946285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.288509 (E_RNA) where: Base-Base interactions energy: -369.196 where: short stacking energy: -132.200 Base-Backbone interact. energy: -0.007 local terms energy: -160.085701 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -45.274 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: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -507.053134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.053134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.220428 (E_RNA) where: Base-Base interactions energy: -360.195 where: short stacking energy: -132.205 Base-Backbone interact. energy: -0.014 local terms energy: -147.011096 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -497.695426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.695426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.068791 (E_RNA) where: Base-Base interactions energy: -373.603 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.038 local terms energy: -124.428679 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -498.062759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.062759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.387024 (E_RNA) where: Base-Base interactions energy: -343.949 where: short stacking energy: -130.047 Base-Backbone interact. energy: -0.039 local terms energy: -154.399493 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -44.398 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: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -500.537159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.537159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.401563 (E_RNA) where: Base-Base interactions energy: -366.513 where: short stacking energy: -141.346 Base-Backbone interact. energy: 0.893 local terms energy: -135.782261 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -427.488974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.488974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.151190 (E_RNA) where: Base-Base interactions energy: -309.231 where: short stacking energy: -111.119 Base-Backbone interact. energy: -0.331 local terms energy: -120.588937 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -551.899020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.899020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.973705 (E_RNA) where: Base-Base interactions energy: -389.265 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.042 local terms energy: -162.809018 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -544.056248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.056248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.278240 (E_RNA) where: Base-Base interactions energy: -390.650 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.245 local terms energy: -153.382821 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -46.339 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: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -530.328109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.328109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.575648 (E_RNA) where: Base-Base interactions energy: -383.255 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.002 local terms energy: -147.318575 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -49.969 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: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -540.171809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.171809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.499622 (E_RNA) where: Base-Base interactions energy: -383.476 where: short stacking energy: -148.696 Base-Backbone interact. energy: -0.006 local terms energy: -157.017226 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -46.601 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: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -523.565353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.565353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.890351 (E_RNA) where: Base-Base interactions energy: -373.903 where: short stacking energy: -146.363 Base-Backbone interact. energy: -0.435 local terms energy: -149.552530 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -508.472216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.472216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.036628 (E_RNA) where: Base-Base interactions energy: -371.907 where: short stacking energy: -148.831 Base-Backbone interact. energy: -0.004 local terms energy: -137.125567 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -509.926278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.926278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.608161 (E_RNA) where: Base-Base interactions energy: -362.866 where: short stacking energy: -137.421 Base-Backbone interact. energy: -0.185 local terms energy: -147.557782 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -504.028008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.028008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.634379 (E_RNA) where: Base-Base interactions energy: -367.847 where: short stacking energy: -143.818 Base-Backbone interact. energy: -0.016 local terms energy: -140.785804 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -504.925851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.925851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.397584 (E_RNA) where: Base-Base interactions energy: -358.013 where: short stacking energy: -139.376 Base-Backbone interact. energy: -0.020 local terms energy: -147.364705 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -45.778 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: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -417.567874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.567874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.846616 (E_RNA) where: Base-Base interactions energy: -294.111 where: short stacking energy: -115.841 Base-Backbone interact. energy: -1.120 local terms energy: -128.615635 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -555.957990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.957990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.195282 (E_RNA) where: Base-Base interactions energy: -396.446 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.310 local terms energy: -159.438793 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -544.712701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.712701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.897543 (E_RNA) where: Base-Base interactions energy: -382.069 where: short stacking energy: -145.962 Base-Backbone interact. energy: -0.575 local terms energy: -162.528226 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -536.108101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.108101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.374883 (E_RNA) where: Base-Base interactions energy: -384.991 where: short stacking energy: -141.674 Base-Backbone interact. energy: -0.044 local terms energy: -151.339581 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -528.657969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.657969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.857163 (E_RNA) where: Base-Base interactions energy: -375.308 where: short stacking energy: -147.668 Base-Backbone interact. energy: 1.117 local terms energy: -154.666119 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -520.117314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.117314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.668409 (E_RNA) where: Base-Base interactions energy: -379.309 where: short stacking energy: -144.537 Base-Backbone interact. energy: -0.249 local terms energy: -141.110183 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -507.675742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.675742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.225941 (E_RNA) where: Base-Base interactions energy: -368.713 where: short stacking energy: -136.659 Base-Backbone interact. energy: -0.062 local terms energy: -139.451134 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -504.860728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.860728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.102117 (E_RNA) where: Base-Base interactions energy: -368.423 where: short stacking energy: -140.063 Base-Backbone interact. energy: -0.002 local terms energy: -136.676974 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -494.960822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.960822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.685647 (E_RNA) where: Base-Base interactions energy: -356.335 where: short stacking energy: -140.658 Base-Backbone interact. energy: -0.004 local terms energy: -139.346692 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -480.342427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.342427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.220869 (E_RNA) where: Base-Base interactions energy: -344.135 where: short stacking energy: -121.604 Base-Backbone interact. energy: -1.080 local terms energy: -139.006602 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -436.960816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.960816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.457425 (E_RNA) where: Base-Base interactions energy: -310.981 where: short stacking energy: -111.397 Base-Backbone interact. energy: -0.718 local terms energy: -126.758900 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -552.257473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.257473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.302979 (E_RNA) where: Base-Base interactions energy: -384.891 where: short stacking energy: -149.947 Base-Backbone interact. energy: -0.281 local terms energy: -167.130913 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -50.497 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: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -544.626922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.626922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.873073 (E_RNA) where: Base-Base interactions energy: -377.405 where: short stacking energy: -148.836 Base-Backbone interact. energy: -0.047 local terms energy: -168.042277 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -538.714901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.714901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.833732 (E_RNA) where: Base-Base interactions energy: -378.863 where: short stacking energy: -142.251 Base-Backbone interact. energy: -0.001 local terms energy: -159.970409 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -528.098852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.098852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.173154 (E_RNA) where: Base-Base interactions energy: -385.872 where: short stacking energy: -146.896 Base-Backbone interact. energy: -0.000 local terms energy: -142.300937 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -519.510161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.510161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.879625 (E_RNA) where: Base-Base interactions energy: -374.318 where: short stacking energy: -141.694 Base-Backbone interact. energy: -0.008 local terms energy: -145.553885 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -512.423791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.423791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.757414 (E_RNA) where: Base-Base interactions energy: -369.363 where: short stacking energy: -142.017 Base-Backbone interact. energy: -0.246 local terms energy: -143.148251 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -507.065604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.065604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.666951 (E_RNA) where: Base-Base interactions energy: -371.526 where: short stacking energy: -145.680 Base-Backbone interact. energy: -0.035 local terms energy: -136.105920 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -503.469247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.469247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.944458 (E_RNA) where: Base-Base interactions energy: -360.422 where: short stacking energy: -139.903 Base-Backbone interact. energy: -0.456 local terms energy: -143.065649 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -503.988060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.988060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.283791 (E_RNA) where: Base-Base interactions energy: -357.418 where: short stacking energy: -135.813 Base-Backbone interact. energy: 0.015 local terms energy: -146.880980 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -414.617484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.617484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.348622 (E_RNA) where: Base-Base interactions energy: -306.148 where: short stacking energy: -120.396 Base-Backbone interact. energy: -0.320 local terms energy: -114.880126 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -552.032634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.032634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.467462 (E_RNA) where: Base-Base interactions energy: -388.591 where: short stacking energy: -150.123 Base-Backbone interact. energy: -0.004 local terms energy: -163.962489 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -548.257529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.257529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.505687 (E_RNA) where: Base-Base interactions energy: -395.151 where: short stacking energy: -151.664 Base-Backbone interact. energy: -0.008 local terms energy: -153.346659 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -539.880200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.880200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.381780 (E_RNA) where: Base-Base interactions energy: -378.038 where: short stacking energy: -151.654 Base-Backbone interact. energy: -0.016 local terms energy: -162.327860 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -50.487 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: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -537.676033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.676033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.009052 (E_RNA) where: Base-Base interactions energy: -390.876 where: short stacking energy: -153.140 Base-Backbone interact. energy: -0.001 local terms energy: -147.131337 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -46.047 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: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -527.646150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.646150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.853015 (E_RNA) where: Base-Base interactions energy: -383.206 where: short stacking energy: -152.063 Base-Backbone interact. energy: -0.241 local terms energy: -144.406017 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -508.120331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.120331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.334303 (E_RNA) where: Base-Base interactions energy: -366.715 where: short stacking energy: -144.791 Base-Backbone interact. energy: -0.652 local terms energy: -140.966699 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -506.105115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.105115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.399759 (E_RNA) where: Base-Base interactions energy: -370.222 where: short stacking energy: -143.455 Base-Backbone interact. energy: -0.240 local terms energy: -135.937776 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -47.170 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: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -510.825908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.825908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.216855 (E_RNA) where: Base-Base interactions energy: -363.121 where: short stacking energy: -139.873 Base-Backbone interact. energy: -0.004 local terms energy: -148.091341 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -492.985757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.985757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.426715 (E_RNA) where: Base-Base interactions energy: -358.194 where: short stacking energy: -135.890 Base-Backbone interact. energy: 0.602 local terms energy: -135.834926 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -43.607 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: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -422.963601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.963601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.409015 (E_RNA) where: Base-Base interactions energy: -305.493 where: short stacking energy: -107.109 Base-Backbone interact. energy: -0.500 local terms energy: -119.416491 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -556.270921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.270921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.480717 (E_RNA) where: Base-Base interactions energy: -395.295 where: short stacking energy: -153.534 Base-Backbone interact. energy: -0.015 local terms energy: -161.170924 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -49.281 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: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -542.880617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.880617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.649170 (E_RNA) where: Base-Base interactions energy: -380.066 where: short stacking energy: -148.952 Base-Backbone interact. energy: -0.004 local terms energy: -163.579123 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -545.226763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.226763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.669888 (E_RNA) where: Base-Base interactions energy: -383.685 where: short stacking energy: -152.670 Base-Backbone interact. energy: -0.002 local terms energy: -162.634992 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -529.613909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.613909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.166136 (E_RNA) where: Base-Base interactions energy: -379.522 where: short stacking energy: -141.757 Base-Backbone interact. energy: -0.175 local terms energy: -150.469152 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -49.875 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: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -519.411286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.411286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.585339 (E_RNA) where: Base-Base interactions energy: -372.890 where: short stacking energy: -146.650 Base-Backbone interact. energy: -0.575 local terms energy: -146.119634 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -45.936 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: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -505.980805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.980805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.069675 (E_RNA) where: Base-Base interactions energy: -364.012 where: short stacking energy: -138.890 Base-Backbone interact. energy: -0.190 local terms energy: -141.944562 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -500.241334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.241334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.725903 (E_RNA) where: Base-Base interactions energy: -350.543 where: short stacking energy: -132.245 Base-Backbone interact. energy: -0.273 local terms energy: -150.671196 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -498.205924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.205924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.436321 (E_RNA) where: Base-Base interactions energy: -356.781 where: short stacking energy: -131.721 Base-Backbone interact. energy: -0.158 local terms energy: -141.498198 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -43.594 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: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -491.462686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.462686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.891706 (E_RNA) where: Base-Base interactions energy: -347.163 where: short stacking energy: -131.319 Base-Backbone interact. energy: -0.001 local terms energy: -144.728178 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -46.783 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: 289 Temperature: 1.350000 Total energy: -406.822832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.822832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.761020 (E_RNA) where: Base-Base interactions energy: -303.269 where: short stacking energy: -110.237 Base-Backbone interact. energy: -0.345 local terms energy: -106.147356 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -540.649392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.649392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.904991 (E_RNA) where: Base-Base interactions energy: -390.899 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.000 local terms energy: -150.005679 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -549.214866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.214866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.391887 (E_RNA) where: Base-Base interactions energy: -399.361 where: short stacking energy: -157.813 Base-Backbone interact. energy: -0.008 local terms energy: -150.023144 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -49.840 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: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -536.050232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.050232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.409392 (E_RNA) where: Base-Base interactions energy: -386.529 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.003 local terms energy: -149.877840 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -540.893483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.893483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.115286 (E_RNA) where: Base-Base interactions energy: -390.673 where: short stacking energy: -149.998 Base-Backbone interact. energy: -0.048 local terms energy: -150.394872 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -46.457 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: 290 Temperature: 1.100000 Total energy: -525.157334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.157334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.135003 (E_RNA) where: Base-Base interactions energy: -374.989 where: short stacking energy: -146.786 Base-Backbone interact. energy: -0.575 local terms energy: -151.497275 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.978 (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: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -507.141291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.141291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.286561 (E_RNA) where: Base-Base interactions energy: -365.828 where: short stacking energy: -142.674 Base-Backbone interact. energy: -0.031 local terms energy: -142.427918 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -486.432992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.432992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.919740 (E_RNA) where: Base-Base interactions energy: -359.556 where: short stacking energy: -138.098 Base-Backbone interact. energy: -0.068 local terms energy: -127.295530 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -504.999664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.999664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.514249 (E_RNA) where: Base-Base interactions energy: -359.122 where: short stacking energy: -141.538 Base-Backbone interact. energy: -0.157 local terms energy: -146.234899 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -43.855 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: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -493.270111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.270111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.984301 (E_RNA) where: Base-Base interactions energy: -362.111 where: short stacking energy: -141.864 Base-Backbone interact. energy: -0.004 local terms energy: -131.868829 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -421.210140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.210140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.007061 (E_RNA) where: Base-Base interactions energy: -307.321 where: short stacking energy: -115.256 Base-Backbone interact. energy: -1.145 local terms energy: -114.541308 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -544.319794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.319794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.375175 (E_RNA) where: Base-Base interactions energy: -391.111 where: short stacking energy: -154.356 Base-Backbone interact. energy: -0.014 local terms energy: -153.249584 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -548.855750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.855750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.889998 (E_RNA) where: Base-Base interactions energy: -389.867 where: short stacking energy: -154.607 Base-Backbone interact. energy: -0.414 local terms energy: -158.609222 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -544.263898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.263898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.444415 (E_RNA) where: Base-Base interactions energy: -396.078 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.157 local terms energy: -149.786398 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -538.278181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.278181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.851292 (E_RNA) where: Base-Base interactions energy: -387.314 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.086 local terms energy: -151.496038 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -521.488295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.488295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.830882 (E_RNA) where: Base-Base interactions energy: -370.538 where: short stacking energy: -145.770 Base-Backbone interact. energy: -0.003 local terms energy: -151.626027 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -506.682568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.682568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.196291 (E_RNA) where: Base-Base interactions energy: -358.668 where: short stacking energy: -127.437 Base-Backbone interact. energy: -0.010 local terms energy: -148.517877 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -497.915060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.915060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.506028 (E_RNA) where: Base-Base interactions energy: -370.235 where: short stacking energy: -141.155 Base-Backbone interact. energy: -0.203 local terms energy: -128.068378 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -499.128598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.128598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.332601 (E_RNA) where: Base-Base interactions energy: -365.415 where: short stacking energy: -141.391 Base-Backbone interact. energy: -0.061 local terms energy: -133.857010 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -498.703917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.703917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.060345 (E_RNA) where: Base-Base interactions energy: -362.975 where: short stacking energy: -141.475 Base-Backbone interact. energy: -0.386 local terms energy: -135.699901 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -421.872163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.872163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.288687 (E_RNA) where: Base-Base interactions energy: -308.220 where: short stacking energy: -114.724 Base-Backbone interact. energy: 1.254 local terms energy: -117.322878 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -551.092014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.092014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.313173 (E_RNA) where: Base-Base interactions energy: -386.490 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.004 local terms energy: -164.818948 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -545.670384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.670384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.115735 (E_RNA) where: Base-Base interactions energy: -380.704 where: short stacking energy: -148.197 Base-Backbone interact. energy: -0.056 local terms energy: -165.355760 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -46.941 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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -528.405493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.405493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.040112 (E_RNA) where: Base-Base interactions energy: -377.919 where: short stacking energy: -147.985 Base-Backbone interact. energy: -0.109 local terms energy: -151.157936 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -532.668679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.668679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.764463 (E_RNA) where: Base-Base interactions energy: -381.751 where: short stacking energy: -144.853 Base-Backbone interact. energy: -0.622 local terms energy: -150.391744 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -43.965 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: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -518.195384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.195384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.564476 (E_RNA) where: Base-Base interactions energy: -377.280 where: short stacking energy: -140.059 Base-Backbone interact. energy: -0.139 local terms energy: -141.145851 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -517.478460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.478460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.990490 (E_RNA) where: Base-Base interactions energy: -381.015 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.650 local terms energy: -137.803264 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -496.350981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.350981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.106739 (E_RNA) where: Base-Base interactions energy: -366.047 where: short stacking energy: -134.449 Base-Backbone interact. energy: -0.028 local terms energy: -131.032118 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -501.453087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.453087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.079012 (E_RNA) where: Base-Base interactions energy: -356.093 where: short stacking energy: -133.853 Base-Backbone interact. energy: -0.168 local terms energy: -145.818192 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -488.132203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.132203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.362368 (E_RNA) where: Base-Base interactions energy: -355.820 where: short stacking energy: -130.583 Base-Backbone interact. energy: -0.042 local terms energy: -132.588969 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -433.232287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.232287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.925476 (E_RNA) where: Base-Base interactions energy: -307.322 where: short stacking energy: -116.573 Base-Backbone interact. energy: -1.009 local terms energy: -127.594719 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -559.393021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.393021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.464312 (E_RNA) where: Base-Base interactions energy: -397.533 where: short stacking energy: -158.013 Base-Backbone interact. energy: -0.578 local terms energy: -161.353376 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -542.363429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.363429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.551881 (E_RNA) where: Base-Base interactions energy: -384.936 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.477 local terms energy: -157.138087 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -48.296 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: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -536.520392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.520392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.146549 (E_RNA) where: Base-Base interactions energy: -379.072 where: short stacking energy: -150.024 Base-Backbone interact. energy: -0.001 local terms energy: -158.073121 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -47.036 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: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -525.053095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.053095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.409032 (E_RNA) where: Base-Base interactions energy: -377.735 where: short stacking energy: -140.178 Base-Backbone interact. energy: -0.099 local terms energy: -147.575465 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -504.296461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.296461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.400713 (E_RNA) where: Base-Base interactions energy: -367.034 where: short stacking energy: -139.435 Base-Backbone interact. energy: -0.047 local terms energy: -138.609947 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -518.668499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.668499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.867841 (E_RNA) where: Base-Base interactions energy: -372.057 where: short stacking energy: -140.919 Base-Backbone interact. energy: 0.661 local terms energy: -147.720472 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -503.104152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.104152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.424612 (E_RNA) where: Base-Base interactions energy: -354.502 where: short stacking energy: -134.905 Base-Backbone interact. energy: 1.446 local terms energy: -151.593652 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 1.320 (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: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -496.091396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.091396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.501876 (E_RNA) where: Base-Base interactions energy: -362.263 where: short stacking energy: -134.729 Base-Backbone interact. energy: -0.001 local terms energy: -134.237402 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -44.281 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: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -501.439289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.439289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.810109 (E_RNA) where: Base-Base interactions energy: -367.167 where: short stacking energy: -140.447 Base-Backbone interact. energy: 0.031 local terms energy: -134.673405 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -423.231772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.231772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.033244 (E_RNA) where: Base-Base interactions energy: -313.485 where: short stacking energy: -122.072 Base-Backbone interact. energy: -0.118 local terms energy: -114.429623 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -11.589 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -545.099338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.099338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.367882 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -155.818 Base-Backbone interact. energy: -0.054 local terms energy: -152.876338 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.269 (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: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -543.471206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.471206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.359512 (E_RNA) where: Base-Base interactions energy: -382.656 where: short stacking energy: -147.741 Base-Backbone interact. energy: -0.002 local terms energy: -161.701313 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -44.573 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: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -530.940237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.940237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.296291 (E_RNA) where: Base-Base interactions energy: -383.823 where: short stacking energy: -145.509 Base-Backbone interact. energy: -0.027 local terms energy: -147.445408 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -523.136658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.136658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.228780 (E_RNA) where: Base-Base interactions energy: -368.023 where: short stacking energy: -143.451 Base-Backbone interact. energy: 0.010 local terms energy: -155.215952 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -514.036284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.036284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.417221 (E_RNA) where: Base-Base interactions energy: -376.360 where: short stacking energy: -145.126 Base-Backbone interact. energy: -0.041 local terms energy: -138.016361 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -501.434378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.434378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.946290 (E_RNA) where: Base-Base interactions energy: -355.073 where: short stacking energy: -131.540 Base-Backbone interact. energy: -0.696 local terms energy: -146.177039 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -507.319657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.319657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.743613 (E_RNA) where: Base-Base interactions energy: -365.094 where: short stacking energy: -144.120 Base-Backbone interact. energy: -0.004 local terms energy: -142.645481 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -496.143302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.143302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.548654 (E_RNA) where: Base-Base interactions energy: -351.559 where: short stacking energy: -133.879 Base-Backbone interact. energy: 0.054 local terms energy: -145.044006 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -487.393299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.393299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.728263 (E_RNA) where: Base-Base interactions energy: -359.471 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.168 local terms energy: -128.089247 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -436.961213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.961213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.170377 (E_RNA) where: Base-Base interactions energy: -317.562 where: short stacking energy: -122.819 Base-Backbone interact. energy: -0.021 local terms energy: -121.587538 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -36.616 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: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -544.513907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.513907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.022780 (E_RNA) where: Base-Base interactions energy: -385.302 where: short stacking energy: -145.456 Base-Backbone interact. energy: -0.058 local terms energy: -162.424186 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.761 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -556.824050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.824050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.148854 (E_RNA) where: Base-Base interactions energy: -392.861 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.162 local terms energy: -165.538024 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -539.333746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.333746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.554302 (E_RNA) where: Base-Base interactions energy: -380.041 where: short stacking energy: -147.321 Base-Backbone interact. energy: -0.005 local terms energy: -159.508253 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -47.474 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: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -526.752720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.752720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.875822 (E_RNA) where: Base-Base interactions energy: -367.228 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.002 local terms energy: -159.645691 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -524.984307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.984307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.494749 (E_RNA) where: Base-Base interactions energy: -379.627 where: short stacking energy: -144.917 Base-Backbone interact. energy: -0.003 local terms energy: -145.864266 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -49.703 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: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -523.348434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.348434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.554431 (E_RNA) where: Base-Base interactions energy: -377.658 where: short stacking energy: -150.656 Base-Backbone interact. energy: -0.052 local terms energy: -145.844523 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -47.124 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: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -488.573387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.573387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.892765 (E_RNA) where: Base-Base interactions energy: -349.776 where: short stacking energy: -128.920 Base-Backbone interact. energy: -0.047 local terms energy: -139.783666 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -516.213814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.213814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.354527 (E_RNA) where: Base-Base interactions energy: -376.432 where: short stacking energy: -141.017 Base-Backbone interact. energy: -0.001 local terms energy: -139.942943 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -489.762903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.762903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.277734 (E_RNA) where: Base-Base interactions energy: -349.193 where: short stacking energy: -135.413 Base-Backbone interact. energy: -0.106 local terms energy: -140.978915 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -431.905238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.905238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.874343 (E_RNA) where: Base-Base interactions energy: -316.845 where: short stacking energy: -114.305 Base-Backbone interact. energy: -0.170 local terms energy: -115.858902 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -33.257 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: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -556.872192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.872192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.941476 (E_RNA) where: Base-Base interactions energy: -391.151 where: short stacking energy: -151.188 Base-Backbone interact. energy: -0.257 local terms energy: -165.533225 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -49.559 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: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -547.349999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.349999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.671392 (E_RNA) where: Base-Base interactions energy: -392.009 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.004 local terms energy: -156.304385 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -540.294787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.294787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.631264 (E_RNA) where: Base-Base interactions energy: -382.637 where: short stacking energy: -151.027 Base-Backbone interact. energy: -0.515 local terms energy: -158.010780 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -521.015316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.015316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.636748 (E_RNA) where: Base-Base interactions energy: -370.608 where: short stacking energy: -148.879 Base-Backbone interact. energy: -0.043 local terms energy: -150.986412 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -517.559477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.559477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.712623 (E_RNA) where: Base-Base interactions energy: -369.584 where: short stacking energy: -139.343 Base-Backbone interact. energy: -0.059 local terms energy: -148.069082 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -522.022863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.022863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.524703 (E_RNA) where: Base-Base interactions energy: -369.571 where: short stacking energy: -145.578 Base-Backbone interact. energy: -0.018 local terms energy: -152.935241 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -47.404 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: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -504.430280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.430280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.445308 (E_RNA) where: Base-Base interactions energy: -364.390 where: short stacking energy: -140.360 Base-Backbone interact. energy: -0.005 local terms energy: -140.093522 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -495.738573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.738573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.218581 (E_RNA) where: Base-Base interactions energy: -369.195 where: short stacking energy: -138.268 Base-Backbone interact. energy: 0.277 local terms energy: -127.301483 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 0.480 (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: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -488.871335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.871335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.981778 (E_RNA) where: Base-Base interactions energy: -338.923 where: short stacking energy: -119.636 Base-Backbone interact. energy: 0.024 local terms energy: -150.082327 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -42.944 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: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -416.194098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.194098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.997341 (E_RNA) where: Base-Base interactions energy: -301.798 where: short stacking energy: -121.592 Base-Backbone interact. energy: 2.956 local terms energy: -120.155931 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -556.218670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.218670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.507025 (E_RNA) where: Base-Base interactions energy: -392.199 where: short stacking energy: -157.132 Base-Backbone interact. energy: -0.026 local terms energy: -165.822117 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -547.626051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.626051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.658433 (E_RNA) where: Base-Base interactions energy: -383.007 where: short stacking energy: -146.789 Base-Backbone interact. energy: -0.042 local terms energy: -164.641725 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -541.378630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.378630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.642476 (E_RNA) where: Base-Base interactions energy: -380.350 where: short stacking energy: -142.708 Base-Backbone interact. energy: 0.998 local terms energy: -163.348026 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -528.688260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.688260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.086515 (E_RNA) where: Base-Base interactions energy: -374.055 where: short stacking energy: -145.380 Base-Backbone interact. energy: -0.161 local terms energy: -154.986311 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -528.328007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.328007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.883044 (E_RNA) where: Base-Base interactions energy: -373.902 where: short stacking energy: -149.488 Base-Backbone interact. energy: -0.004 local terms energy: -154.977005 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -45.723 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: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -521.207295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.207295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.561354 (E_RNA) where: Base-Base interactions energy: -373.215 where: short stacking energy: -143.741 Base-Backbone interact. energy: -0.002 local terms energy: -148.343696 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -491.706136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.706136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.078462 (E_RNA) where: Base-Base interactions energy: -352.938 where: short stacking energy: -130.535 Base-Backbone interact. energy: -0.086 local terms energy: -139.054891 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -479.412053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.412053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.062889 (E_RNA) where: Base-Base interactions energy: -349.134 where: short stacking energy: -137.294 Base-Backbone interact. energy: -0.339 local terms energy: -130.590552 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -472.191217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.191217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.648433 (E_RNA) where: Base-Base interactions energy: -334.300 where: short stacking energy: -124.909 Base-Backbone interact. energy: -0.230 local terms energy: -138.118683 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -44.987 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: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -393.463086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.463086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.635080 (E_RNA) where: Base-Base interactions energy: -296.742 where: short stacking energy: -105.600 Base-Backbone interact. energy: -0.889 local terms energy: -108.003709 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 12.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -556.824112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.824112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.043941 (E_RNA) where: Base-Base interactions energy: -391.687 where: short stacking energy: -153.173 Base-Backbone interact. energy: -0.001 local terms energy: -165.818086 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -543.944806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.944806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.222510 (E_RNA) where: Base-Base interactions energy: -385.289 where: short stacking energy: -153.594 Base-Backbone interact. energy: -0.039 local terms energy: -159.737747 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -548.189930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.189930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.846932 (E_RNA) where: Base-Base interactions energy: -387.012 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.002 local terms energy: -161.833335 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -544.645068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.645068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.260118 (E_RNA) where: Base-Base interactions energy: -386.092 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.001 local terms energy: -159.167713 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -519.342879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.342879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.588597 (E_RNA) where: Base-Base interactions energy: -367.410 where: short stacking energy: -142.584 Base-Backbone interact. energy: -0.089 local terms energy: -152.089093 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -513.219023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.219023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.387146 (E_RNA) where: Base-Base interactions energy: -370.992 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.606 local terms energy: -141.789399 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -492.221121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.221121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.435903 (E_RNA) where: Base-Base interactions energy: -369.599 where: short stacking energy: -140.683 Base-Backbone interact. energy: -0.028 local terms energy: -122.808446 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -494.410266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.410266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.737644 (E_RNA) where: Base-Base interactions energy: -349.445 where: short stacking energy: -131.495 Base-Backbone interact. energy: -0.308 local terms energy: -144.984100 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -41.943 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: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -440.920980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.920980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.851959 (E_RNA) where: Base-Base interactions energy: -334.705 where: short stacking energy: -122.796 Base-Backbone interact. energy: 2.002 local terms energy: -109.149293 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -479.037845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.037845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.709618 (E_RNA) where: Base-Base interactions energy: -341.350 where: short stacking energy: -124.951 Base-Backbone interact. energy: -0.066 local terms energy: -140.846517 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.554 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -550.209095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.209095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.864246 (E_RNA) where: Base-Base interactions energy: -384.242 where: short stacking energy: -153.557 Base-Backbone interact. energy: -0.003 local terms energy: -166.619812 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -49.992 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: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -549.499844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.499844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.735310 (E_RNA) where: Base-Base interactions energy: -382.900 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.003 local terms energy: -166.832572 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -534.708182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.708182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.043520 (E_RNA) where: Base-Base interactions energy: -381.494 where: short stacking energy: -150.662 Base-Backbone interact. energy: -0.101 local terms energy: -154.090032 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -529.664443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.664443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.142900 (E_RNA) where: Base-Base interactions energy: -379.612 where: short stacking energy: -154.267 Base-Backbone interact. energy: -0.041 local terms energy: -150.490061 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -539.214963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.214963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.543140 (E_RNA) where: Base-Base interactions energy: -384.913 where: short stacking energy: -152.306 Base-Backbone interact. energy: -0.048 local terms energy: -154.581819 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -516.363014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.363014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.633779 (E_RNA) where: Base-Base interactions energy: -375.362 where: short stacking energy: -143.296 Base-Backbone interact. energy: -0.006 local terms energy: -141.265896 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -43.224 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: 299 Temperature: 1.200000 Total energy: -510.720308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.720308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.090612 (E_RNA) where: Base-Base interactions energy: -373.127 where: short stacking energy: -138.800 Base-Backbone interact. energy: 1.348 local terms energy: -139.311904 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -499.665625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.665625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.964460 (E_RNA) where: Base-Base interactions energy: -353.689 where: short stacking energy: -129.350 Base-Backbone interact. energy: 0.506 local terms energy: -146.780853 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -44.184 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: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -421.673011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.673011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.433313 (E_RNA) where: Base-Base interactions energy: -308.827 where: short stacking energy: -105.627 Base-Backbone interact. energy: -0.552 local terms energy: -115.054484 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -482.045676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.045676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.718128 (E_RNA) where: Base-Base interactions energy: -348.444 where: short stacking energy: -132.308 Base-Backbone interact. energy: -0.152 local terms energy: -136.452206 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -552.403889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.403889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.525637 (E_RNA) where: Base-Base interactions energy: -392.534 where: short stacking energy: -154.278 Base-Backbone interact. energy: -0.002 local terms energy: -159.989042 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -553.356125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.356125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.438561 (E_RNA) where: Base-Base interactions energy: -390.616 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.001 local terms energy: -162.821309 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -542.331624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.331624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.595274 (E_RNA) where: Base-Base interactions energy: -386.522 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.000 local terms energy: -156.072597 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -535.285744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.285744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.702965 (E_RNA) where: Base-Base interactions energy: -381.409 where: short stacking energy: -146.475 Base-Backbone interact. energy: -0.027 local terms energy: -155.290042 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -523.621288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.621288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.838250 (E_RNA) where: Base-Base interactions energy: -378.614 where: short stacking energy: -139.878 Base-Backbone interact. energy: -0.000 local terms energy: -145.223495 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -519.568602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.568602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.206186 (E_RNA) where: Base-Base interactions energy: -376.936 where: short stacking energy: -146.070 Base-Backbone interact. energy: -0.014 local terms energy: -143.256086 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -47.628 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: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -509.009062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.009062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.211266 (E_RNA) where: Base-Base interactions energy: -356.256 where: short stacking energy: -135.502 Base-Backbone interact. energy: -0.013 local terms energy: -153.679874 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -509.988982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.988982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.483665 (E_RNA) where: Base-Base interactions energy: -369.581 where: short stacking energy: -140.993 Base-Backbone interact. energy: -0.001 local terms energy: -140.901657 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -483.891884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.891884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.626029 (E_RNA) where: Base-Base interactions energy: -348.498 where: short stacking energy: -130.486 Base-Backbone interact. energy: -0.211 local terms energy: -135.917051 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -408.082986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.082986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.240448 (E_RNA) where: Base-Base interactions energy: -302.564 where: short stacking energy: -114.205 Base-Backbone interact. energy: -1.044 local terms energy: -112.632838 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 8.157 (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: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -543.074420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.074420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.381552 (E_RNA) where: Base-Base interactions energy: -375.905 where: short stacking energy: -146.865 Base-Backbone interact. energy: -0.032 local terms energy: -167.456621 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -538.687740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.687740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.875817 (E_RNA) where: Base-Base interactions energy: -375.271 where: short stacking energy: -140.445 Base-Backbone interact. energy: -0.002 local terms energy: -163.602741 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -46.804 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: 301 Temperature: 1.000000 Total energy: -537.895462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.895462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.479195 (E_RNA) where: Base-Base interactions energy: -380.658 where: short stacking energy: -153.468 Base-Backbone interact. energy: -0.013 local terms energy: -157.808147 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -544.431632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.431632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.623181 (E_RNA) where: Base-Base interactions energy: -385.438 where: short stacking energy: -149.214 Base-Backbone interact. energy: 0.091 local terms energy: -159.276356 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -48.897 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: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -523.182378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.182378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.611310 (E_RNA) where: Base-Base interactions energy: -367.230 where: short stacking energy: -144.395 Base-Backbone interact. energy: 0.283 local terms energy: -157.136708 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -519.740543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.740543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.952638 (E_RNA) where: Base-Base interactions energy: -376.061 where: short stacking energy: -142.123 Base-Backbone interact. energy: -0.105 local terms energy: -143.785869 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -500.237480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.237480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.366692 (E_RNA) where: Base-Base interactions energy: -347.811 where: short stacking energy: -133.218 Base-Backbone interact. energy: 1.297 local terms energy: -155.773243 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -512.784583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.784583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.386850 (E_RNA) where: Base-Base interactions energy: -377.752 where: short stacking energy: -148.377 Base-Backbone interact. energy: -0.015 local terms energy: -135.620192 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -44.659 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: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -483.826136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.826136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.084984 (E_RNA) where: Base-Base interactions energy: -349.309 where: short stacking energy: -130.314 Base-Backbone interact. energy: -0.010 local terms energy: -135.920002 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -425.529604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.529604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.742138 (E_RNA) where: Base-Base interactions energy: -312.344 where: short stacking energy: -113.125 Base-Backbone interact. energy: -0.469 local terms energy: -114.929179 where: bonds (distance) C4'-P energy: -10.975 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -38.393 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: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -550.907010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.907010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.082048 (E_RNA) where: Base-Base interactions energy: -388.146 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.002 local terms energy: -163.550936 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -539.214163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.214163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.352417 (E_RNA) where: Base-Base interactions energy: -380.009 where: short stacking energy: -150.668 Base-Backbone interact. energy: -0.005 local terms energy: -159.338973 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -49.835 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: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -542.672145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.672145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.843105 (E_RNA) where: Base-Base interactions energy: -380.318 where: short stacking energy: -148.505 Base-Backbone interact. energy: -0.010 local terms energy: -162.515142 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -533.978489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.978489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.491152 (E_RNA) where: Base-Base interactions energy: -385.803 where: short stacking energy: -153.201 Base-Backbone interact. energy: -0.359 local terms energy: -148.329289 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -523.231568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.231568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.350852 (E_RNA) where: Base-Base interactions energy: -375.809 where: short stacking energy: -142.361 Base-Backbone interact. energy: -0.014 local terms energy: -148.392646 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -503.580142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.580142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.668005 (E_RNA) where: Base-Base interactions energy: -356.017 where: short stacking energy: -132.193 Base-Backbone interact. energy: -0.149 local terms energy: -147.502775 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -516.423396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.423396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.010196 (E_RNA) where: Base-Base interactions energy: -374.047 where: short stacking energy: -146.644 Base-Backbone interact. energy: -0.014 local terms energy: -142.949672 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -47.515 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: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -505.744632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.744632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.674420 (E_RNA) where: Base-Base interactions energy: -371.756 where: short stacking energy: -142.986 Base-Backbone interact. energy: 2.663 local terms energy: -137.982600 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -481.340966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.340966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.164850 (E_RNA) where: Base-Base interactions energy: -353.346 where: short stacking energy: -130.509 Base-Backbone interact. energy: -0.040 local terms energy: -128.778492 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -408.810284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.810284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.948441 (E_RNA) where: Base-Base interactions energy: -292.553 where: short stacking energy: -106.930 Base-Backbone interact. energy: -0.056 local terms energy: -120.339786 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -550.002271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.002271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.270192 (E_RNA) where: Base-Base interactions energy: -399.400 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.005 local terms energy: -151.494205 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -555.086200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.086200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.207749 (E_RNA) where: Base-Base interactions energy: -390.734 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.000 local terms energy: -164.473179 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -540.839805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.839805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.976775 (E_RNA) where: Base-Base interactions energy: -386.733 where: short stacking energy: -147.528 Base-Backbone interact. energy: -0.005 local terms energy: -154.239138 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -48.139 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: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -537.947709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.947709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.707230 (E_RNA) where: Base-Base interactions energy: -382.346 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.107 local terms energy: -156.254530 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -518.321623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.321623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.875011 (E_RNA) where: Base-Base interactions energy: -376.205 where: short stacking energy: -143.139 Base-Backbone interact. energy: -0.003 local terms energy: -142.802501 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -511.467163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.467163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.852976 (E_RNA) where: Base-Base interactions energy: -359.945 where: short stacking energy: -140.376 Base-Backbone interact. energy: -0.161 local terms energy: -151.747018 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -493.852579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.852579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.677007 (E_RNA) where: Base-Base interactions energy: -365.902 where: short stacking energy: -135.842 Base-Backbone interact. energy: -0.005 local terms energy: -128.769820 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -497.762146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.762146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.410428 (E_RNA) where: Base-Base interactions energy: -353.901 where: short stacking energy: -134.521 Base-Backbone interact. energy: 1.080 local terms energy: -145.589377 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -478.790003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.790003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.472014 (E_RNA) where: Base-Base interactions energy: -341.737 where: short stacking energy: -124.585 Base-Backbone interact. energy: -0.146 local terms energy: -138.880127 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -419.774009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.774009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.786288 (E_RNA) where: Base-Base interactions energy: -319.925 where: short stacking energy: -124.014 Base-Backbone interact. energy: -1.234 local terms energy: -104.627876 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -557.320414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.320414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.602961 (E_RNA) where: Base-Base interactions energy: -389.008 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.128 local terms energy: -168.467074 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -51.224 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: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -543.874318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.874318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.036072 (E_RNA) where: Base-Base interactions energy: -392.430 where: short stacking energy: -152.051 Base-Backbone interact. energy: -0.004 local terms energy: -151.602272 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -535.613514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.613514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.825770 (E_RNA) where: Base-Base interactions energy: -384.634 where: short stacking energy: -154.104 Base-Backbone interact. energy: -0.084 local terms energy: -151.107422 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -44.382 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -533.692149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.692149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.857047 (E_RNA) where: Base-Base interactions energy: -385.864 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.009 local terms energy: -147.983494 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -522.369816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.369816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.666115 (E_RNA) where: Base-Base interactions energy: -370.716 where: short stacking energy: -143.766 Base-Backbone interact. energy: -0.010 local terms energy: -151.940218 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -45.405 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: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -519.964692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.964692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.112081 (E_RNA) where: Base-Base interactions energy: -376.317 where: short stacking energy: -146.808 Base-Backbone interact. energy: -0.021 local terms energy: -143.773482 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -482.513776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.513776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.959325 (E_RNA) where: Base-Base interactions energy: -356.993 where: short stacking energy: -134.971 Base-Backbone interact. energy: -0.523 local terms energy: -125.442988 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -502.482806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.482806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.090788 (E_RNA) where: Base-Base interactions energy: -357.494 where: short stacking energy: -134.650 Base-Backbone interact. energy: 0.598 local terms energy: -146.194487 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -461.511516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.511516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.044036 (E_RNA) where: Base-Base interactions energy: -326.312 where: short stacking energy: -120.986 Base-Backbone interact. energy: -0.526 local terms energy: -135.206590 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -37.682 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: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -472.082541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.082541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.452837 (E_RNA) where: Base-Base interactions energy: -342.386 where: short stacking energy: -128.029 Base-Backbone interact. energy: -0.006 local terms energy: -130.263592 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -560.958615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.958615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.288813 (E_RNA) where: Base-Base interactions energy: -398.880 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.007 local terms energy: -162.401886 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -542.505133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.505133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.864567 (E_RNA) where: Base-Base interactions energy: -392.861 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.002 local terms energy: -150.001486 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -542.217601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.217601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.283669 (E_RNA) where: Base-Base interactions energy: -392.757 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.000 local terms energy: -152.006922 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -527.832970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.832970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.252163 (E_RNA) where: Base-Base interactions energy: -371.280 where: short stacking energy: -143.308 Base-Backbone interact. energy: -0.010 local terms energy: -156.962941 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -45.998 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: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -531.773351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.773351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.354634 (E_RNA) where: Base-Base interactions energy: -385.340 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.009 local terms energy: -147.005134 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -47.982 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: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -520.396796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.396796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.551335 (E_RNA) where: Base-Base interactions energy: -372.640 where: short stacking energy: -143.163 Base-Backbone interact. energy: 1.106 local terms energy: -149.017373 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -496.990496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.990496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.269325 (E_RNA) where: Base-Base interactions energy: -361.908 where: short stacking energy: -140.271 Base-Backbone interact. energy: -0.007 local terms energy: -135.354283 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -44.972 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: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -480.965903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.965903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.717748 (E_RNA) where: Base-Base interactions energy: -352.788 where: short stacking energy: -133.431 Base-Backbone interact. energy: -0.219 local terms energy: -128.710459 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -433.624460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.624460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.996268 (E_RNA) where: Base-Base interactions energy: -316.202 where: short stacking energy: -121.351 Base-Backbone interact. energy: -0.192 local terms energy: -122.602290 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 5.372 (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: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -478.930793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.930793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.563948 (E_RNA) where: Base-Base interactions energy: -342.535 where: short stacking energy: -132.487 Base-Backbone interact. energy: -0.003 local terms energy: -137.025785 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -44.225 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: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -550.045612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.045612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.163241 (E_RNA) where: Base-Base interactions energy: -387.808 where: short stacking energy: -151.270 Base-Backbone interact. energy: -0.047 local terms energy: -162.307925 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -49.288 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: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -556.063282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.063282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.530929 (E_RNA) where: Base-Base interactions energy: -386.928 where: short stacking energy: -153.198 Base-Backbone interact. energy: -0.001 local terms energy: -169.602722 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -52.970 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -549.748866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.748866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.064230 (E_RNA) where: Base-Base interactions energy: -387.007 where: short stacking energy: -152.685 Base-Backbone interact. energy: -0.294 local terms energy: -162.764010 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -45.430 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: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -534.005340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.005340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.160875 (E_RNA) where: Base-Base interactions energy: -379.189 where: short stacking energy: -142.262 Base-Backbone interact. energy: -0.043 local terms energy: -154.928818 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -42.968 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: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -529.611741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.611741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.865271 (E_RNA) where: Base-Base interactions energy: -382.019 where: short stacking energy: -148.332 Base-Backbone interact. energy: -0.005 local terms energy: -147.841741 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -515.464601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.464601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.066942 (E_RNA) where: Base-Base interactions energy: -369.179 where: short stacking energy: -141.242 Base-Backbone interact. energy: -0.001 local terms energy: -146.887299 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -44.833 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: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -491.300617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.300617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.619933 (E_RNA) where: Base-Base interactions energy: -354.029 where: short stacking energy: -131.097 Base-Backbone interact. energy: -0.005 local terms energy: -137.586560 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -44.210 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: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -499.597695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.597695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.980324 (E_RNA) where: Base-Base interactions energy: -359.141 where: short stacking energy: -135.997 Base-Backbone interact. energy: -0.004 local terms energy: -141.189871 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -486.975357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.975357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.638914 (E_RNA) where: Base-Base interactions energy: -354.242 where: short stacking energy: -135.801 Base-Backbone interact. energy: -0.064 local terms energy: -136.434400 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -439.262787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.262787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.554629 (E_RNA) where: Base-Base interactions energy: -319.854 where: short stacking energy: -119.749 Base-Backbone interact. energy: -1.147 local terms energy: -122.553342 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -549.581439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.581439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.889187 (E_RNA) where: Base-Base interactions energy: -396.312 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.004 local terms energy: -153.573284 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -548.925062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.925062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.018024 (E_RNA) where: Base-Base interactions energy: -397.359 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.001 local terms energy: -151.657399 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -48.071 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: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -544.911586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.911586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.001249 (E_RNA) where: Base-Base interactions energy: -390.372 where: short stacking energy: -151.048 Base-Backbone interact. energy: -0.099 local terms energy: -155.035157 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -527.975853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.975853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.203147 (E_RNA) where: Base-Base interactions energy: -373.694 where: short stacking energy: -144.219 Base-Backbone interact. energy: -0.050 local terms energy: -154.459222 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -43.293 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: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -522.591533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.591533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.805504 (E_RNA) where: Base-Base interactions energy: -376.804 where: short stacking energy: -147.698 Base-Backbone interact. energy: -0.016 local terms energy: -145.992905 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -503.818594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.818594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.044898 (E_RNA) where: Base-Base interactions energy: -355.019 where: short stacking energy: -135.623 Base-Backbone interact. energy: -0.057 local terms energy: -148.968040 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -492.694007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.694007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.880520 (E_RNA) where: Base-Base interactions energy: -370.136 where: short stacking energy: -142.387 Base-Backbone interact. energy: -0.003 local terms energy: -122.741848 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -496.958532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.958532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.145709 (E_RNA) where: Base-Base interactions energy: -364.022 where: short stacking energy: -140.673 Base-Backbone interact. energy: -0.002 local terms energy: -134.819214 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -513.899622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.899622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.237560 (E_RNA) where: Base-Base interactions energy: -375.716 where: short stacking energy: -142.250 Base-Backbone interact. energy: -0.002 local terms energy: -138.519857 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -43.256 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: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -449.063833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.063833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.624659 (E_RNA) where: Base-Base interactions energy: -324.869 where: short stacking energy: -118.082 Base-Backbone interact. energy: 0.930 local terms energy: -125.685330 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -553.434250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.434250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.530353 (E_RNA) where: Base-Base interactions energy: -388.088 where: short stacking energy: -153.297 Base-Backbone interact. energy: -0.002 local terms energy: -165.440195 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -46.454 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: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -547.702019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.702019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.874529 (E_RNA) where: Base-Base interactions energy: -386.081 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.015 local terms energy: -161.779111 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -546.474461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.474461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.083563 (E_RNA) where: Base-Base interactions energy: -380.371 where: short stacking energy: -151.962 Base-Backbone interact. energy: -0.288 local terms energy: -166.424769 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -49.824 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: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -524.023207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.023207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.448519 (E_RNA) where: Base-Base interactions energy: -377.682 where: short stacking energy: -146.862 Base-Backbone interact. energy: -0.029 local terms energy: -146.738091 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -529.824919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.824919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.399027 (E_RNA) where: Base-Base interactions energy: -382.424 where: short stacking energy: -150.365 Base-Backbone interact. energy: 1.036 local terms energy: -149.010507 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -502.175810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.175810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.417128 (E_RNA) where: Base-Base interactions energy: -366.891 where: short stacking energy: -144.458 Base-Backbone interact. energy: 0.033 local terms energy: -135.558787 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -507.549666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.549666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.772751 (E_RNA) where: Base-Base interactions energy: -358.904 where: short stacking energy: -135.336 Base-Backbone interact. energy: -0.061 local terms energy: -149.899152 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -495.952116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.952116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.364495 (E_RNA) where: Base-Base interactions energy: -355.139 where: short stacking energy: -140.790 Base-Backbone interact. energy: -0.813 local terms energy: -140.412881 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -449.691178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.691178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.701381 (E_RNA) where: Base-Base interactions energy: -322.312 where: short stacking energy: -119.613 Base-Backbone interact. energy: 0.306 local terms energy: -132.695470 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -34.931 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: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -485.952625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.952625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.430738 (E_RNA) where: Base-Base interactions energy: -355.067 where: short stacking energy: -134.261 Base-Backbone interact. energy: -0.019 local terms energy: -131.344421 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -42.325 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: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -548.772446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.772446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.935340 (E_RNA) where: Base-Base interactions energy: -395.525 where: short stacking energy: -148.589 Base-Backbone interact. energy: -0.047 local terms energy: -153.363661 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -548.412253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.412253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.649259 (E_RNA) where: Base-Base interactions energy: -396.592 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.001 local terms energy: -152.056902 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -546.673382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.673382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.996088 (E_RNA) where: Base-Base interactions energy: -382.631 where: short stacking energy: -144.713 Base-Backbone interact. energy: -0.010 local terms energy: -164.355782 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -48.573 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: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -540.846341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.846341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.953042 (E_RNA) where: Base-Base interactions energy: -376.800 where: short stacking energy: -142.193 Base-Backbone interact. energy: -0.000 local terms energy: -164.950522 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -526.893747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.893747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.093880 (E_RNA) where: Base-Base interactions energy: -366.621 where: short stacking energy: -143.624 Base-Backbone interact. energy: -0.511 local terms energy: -159.962487 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -45.347 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: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -513.474367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.474367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.863976 (E_RNA) where: Base-Base interactions energy: -358.903 where: short stacking energy: -132.321 Base-Backbone interact. energy: -0.130 local terms energy: -154.831560 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -45.420 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -503.160997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.160997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.944508 (E_RNA) where: Base-Base interactions energy: -359.793 where: short stacking energy: -125.205 Base-Backbone interact. energy: -0.080 local terms energy: -144.071858 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -451.193140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.193140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.270356 (E_RNA) where: Base-Base interactions energy: -321.001 where: short stacking energy: -123.276 Base-Backbone interact. energy: 1.778 local terms energy: -135.047764 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -510.862558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.862558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.340565 (E_RNA) where: Base-Base interactions energy: -369.285 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.045 local terms energy: -142.010555 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -494.239448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.239448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.438236 (E_RNA) where: Base-Base interactions energy: -362.001 where: short stacking energy: -135.007 Base-Backbone interact. energy: -0.016 local terms energy: -132.532431 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -552.160836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.160836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.420418 (E_RNA) where: Base-Base interactions energy: -398.836 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.085 local terms energy: -153.499178 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -558.179414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.179414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.866386 (E_RNA) where: Base-Base interactions energy: -388.856 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.003 local terms energy: -170.007401 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -48.314 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: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -548.031500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.031500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.559569 (E_RNA) where: Base-Base interactions energy: -390.475 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.239 local terms energy: -157.845285 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -49.925 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: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -542.914207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.914207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.961601 (E_RNA) where: Base-Base interactions energy: -385.395 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.019 local terms energy: -157.547402 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -521.131613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.131613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.259534 (E_RNA) where: Base-Base interactions energy: -371.299 where: short stacking energy: -150.164 Base-Backbone interact. energy: -0.007 local terms energy: -149.953915 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -47.256 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: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -519.543548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.543548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.869971 (E_RNA) where: Base-Base interactions energy: -375.765 where: short stacking energy: -139.919 Base-Backbone interact. energy: -0.101 local terms energy: -144.003292 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -511.727995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.727995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.159594 (E_RNA) where: Base-Base interactions energy: -373.289 where: short stacking energy: -142.217 Base-Backbone interact. energy: -0.005 local terms energy: -138.865884 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -441.939340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.939340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.138144 (E_RNA) where: Base-Base interactions energy: -319.376 where: short stacking energy: -112.577 Base-Backbone interact. energy: 1.384 local terms energy: -125.146504 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -486.238293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.238293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.141518 (E_RNA) where: Base-Base interactions energy: -351.600 where: short stacking energy: -135.110 Base-Backbone interact. energy: -0.557 local terms energy: -134.984757 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -459.741763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.741763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.637761 (E_RNA) where: Base-Base interactions energy: -327.357 where: short stacking energy: -125.418 Base-Backbone interact. energy: -0.021 local terms energy: -134.259395 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -42.523 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: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -552.226009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.226009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.390196 (E_RNA) where: Base-Base interactions energy: -391.984 where: short stacking energy: -155.495 Base-Backbone interact. energy: -0.003 local terms energy: -160.403516 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -549.036272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.036272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.321062 (E_RNA) where: Base-Base interactions energy: -383.351 where: short stacking energy: -146.209 Base-Backbone interact. energy: -0.130 local terms energy: -165.840719 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -46.088 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: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -544.189476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.189476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.595696 (E_RNA) where: Base-Base interactions energy: -387.195 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.258 local terms energy: -157.142838 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.686 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: 311 Temperature: 1.050000 Total energy: -537.814606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.814606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.978376 (E_RNA) where: Base-Base interactions energy: -379.901 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.008 local terms energy: -158.068825 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -521.750544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.750544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.149872 (E_RNA) where: Base-Base interactions energy: -370.356 where: short stacking energy: -141.881 Base-Backbone interact. energy: -0.004 local terms energy: -151.789335 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -46.120 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: 311 Temperature: 1.150000 Total energy: -511.741061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.741061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.104527 (E_RNA) where: Base-Base interactions energy: -371.525 where: short stacking energy: -143.390 Base-Backbone interact. energy: -0.004 local terms energy: -143.144864 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.569 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -515.932784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.932784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.149038 (E_RNA) where: Base-Base interactions energy: -363.823 where: short stacking energy: -146.258 Base-Backbone interact. energy: 0.284 local terms energy: -153.609584 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -492.242948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.242948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.531957 (E_RNA) where: Base-Base interactions energy: -355.649 where: short stacking energy: -138.319 Base-Backbone interact. energy: -0.513 local terms energy: -136.369595 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -462.127431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.127431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.689037 (E_RNA) where: Base-Base interactions energy: -344.038 where: short stacking energy: -130.020 Base-Backbone interact. energy: -0.362 local terms energy: -118.288888 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -33.355 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: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -457.293845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.293845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.670536 (E_RNA) where: Base-Base interactions energy: -335.543 where: short stacking energy: -119.611 Base-Backbone interact. energy: 2.784 local terms energy: -124.910613 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -38.052 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: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -562.781325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.781325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.163393 (E_RNA) where: Base-Base interactions energy: -397.310 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.010 local terms energy: -165.843646 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -555.721250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.721250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.065073 (E_RNA) where: Base-Base interactions energy: -383.610 where: short stacking energy: -149.681 Base-Backbone interact. energy: -0.003 local terms energy: -172.452262 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -48.327 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: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -539.917265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.917265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.199135 (E_RNA) where: Base-Base interactions energy: -385.065 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.004 local terms energy: -155.129899 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -533.361295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.361295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.495231 (E_RNA) where: Base-Base interactions energy: -384.369 where: short stacking energy: -147.742 Base-Backbone interact. energy: -0.043 local terms energy: -149.082883 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -517.101710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.101710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.680203 (E_RNA) where: Base-Base interactions energy: -378.682 where: short stacking energy: -148.506 Base-Backbone interact. energy: -0.409 local terms energy: -144.805372 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -516.313720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.313720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.562568 (E_RNA) where: Base-Base interactions energy: -367.427 where: short stacking energy: -148.135 Base-Backbone interact. energy: -0.486 local terms energy: -148.649581 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -500.429585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.429585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.339973 (E_RNA) where: Base-Base interactions energy: -357.879 where: short stacking energy: -134.962 Base-Backbone interact. energy: 0.132 local terms energy: -143.592819 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -45.197 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: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -499.519846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.519846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.912385 (E_RNA) where: Base-Base interactions energy: -370.100 where: short stacking energy: -141.145 Base-Backbone interact. energy: -0.023 local terms energy: -129.789293 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -490.798847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.798847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.905990 (E_RNA) where: Base-Base interactions energy: -361.496 where: short stacking energy: -132.580 Base-Backbone interact. energy: -0.015 local terms energy: -129.394953 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -42.332 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: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -448.345758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.345758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.865889 (E_RNA) where: Base-Base interactions energy: -325.594 where: short stacking energy: -121.734 Base-Backbone interact. energy: 3.461 local terms energy: -128.732828 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -548.223573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.223573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.322814 (E_RNA) where: Base-Base interactions energy: -397.538 where: short stacking energy: -152.160 Base-Backbone interact. energy: -0.440 local terms energy: -150.344639 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -545.108882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.108882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.183188 (E_RNA) where: Base-Base interactions energy: -386.609 where: short stacking energy: -144.626 Base-Backbone interact. energy: -0.052 local terms energy: -158.522562 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -545.787987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.787987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.099297 (E_RNA) where: Base-Base interactions energy: -387.498 where: short stacking energy: -150.046 Base-Backbone interact. energy: -0.001 local terms energy: -158.599461 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -48.743 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: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -526.137146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.137146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.744612 (E_RNA) where: Base-Base interactions energy: -375.857 where: short stacking energy: -150.313 Base-Backbone interact. energy: -0.002 local terms energy: -150.885362 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -46.311 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: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -518.623058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.623058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.176799 (E_RNA) where: Base-Base interactions energy: -366.182 where: short stacking energy: -140.293 Base-Backbone interact. energy: -0.002 local terms energy: -153.758847 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -520.147145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.147145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.622006 (E_RNA) where: Base-Base interactions energy: -370.482 where: short stacking energy: -146.841 Base-Backbone interact. energy: -0.437 local terms energy: -149.703799 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -44.376 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: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -494.783697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.783697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.978189 (E_RNA) where: Base-Base interactions energy: -364.743 where: short stacking energy: -141.696 Base-Backbone interact. energy: -0.055 local terms energy: -130.180587 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -44.644 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: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -508.401904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.401904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.735866 (E_RNA) where: Base-Base interactions energy: -374.495 where: short stacking energy: -145.023 Base-Backbone interact. energy: -0.174 local terms energy: -134.066784 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -43.607 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: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -472.950879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.950879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.084409 (E_RNA) where: Base-Base interactions energy: -346.753 where: short stacking energy: -129.052 Base-Backbone interact. energy: 0.113 local terms energy: -127.444279 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -430.521780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.521780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.884275 (E_RNA) where: Base-Base interactions energy: -310.531 where: short stacking energy: -108.557 Base-Backbone interact. energy: -0.564 local terms energy: -120.789773 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -563.421052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.421052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.708832 (E_RNA) where: Base-Base interactions energy: -401.121 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.136 local terms energy: -162.452062 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -553.346393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.346393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.378591 (E_RNA) where: Base-Base interactions energy: -381.852 where: short stacking energy: -144.127 Base-Backbone interact. energy: -0.001 local terms energy: -171.526128 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -50.642 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: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -544.512136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.512136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.412967 (E_RNA) where: Base-Base interactions energy: -380.974 where: short stacking energy: -151.460 Base-Backbone interact. energy: -0.017 local terms energy: -164.421605 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -545.707262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.707262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.994185 (E_RNA) where: Base-Base interactions energy: -378.298 where: short stacking energy: -144.267 Base-Backbone interact. energy: -0.002 local terms energy: -167.694102 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -46.883 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: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -529.727564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.727564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.911984 (E_RNA) where: Base-Base interactions energy: -383.297 where: short stacking energy: -147.500 Base-Backbone interact. energy: -0.577 local terms energy: -146.038124 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -517.994601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.994601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.180394 (E_RNA) where: Base-Base interactions energy: -372.880 where: short stacking energy: -139.093 Base-Backbone interact. energy: -0.010 local terms energy: -145.289888 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -46.057 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: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -503.129484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.129484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.420603 (E_RNA) where: Base-Base interactions energy: -367.474 where: short stacking energy: -146.674 Base-Backbone interact. energy: -0.002 local terms energy: -135.944781 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -45.490 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: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -494.886928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.886928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.459920 (E_RNA) where: Base-Base interactions energy: -367.351 where: short stacking energy: -140.928 Base-Backbone interact. energy: -0.055 local terms energy: -128.054826 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -476.608562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.608562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.003750 (E_RNA) where: Base-Base interactions energy: -339.808 where: short stacking energy: -123.182 Base-Backbone interact. energy: -0.024 local terms energy: -137.171345 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -436.579485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.579485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.823772 (E_RNA) where: Base-Base interactions energy: -306.142 where: short stacking energy: -113.648 Base-Backbone interact. energy: 0.303 local terms energy: -131.985487 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -37.536 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: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -560.028741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.028741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.291934 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.008 local terms energy: -159.692500 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -49.969 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: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -555.438763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.438763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.708651 (E_RNA) where: Base-Base interactions energy: -394.383 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.001 local terms energy: -161.324738 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -541.540194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.540194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.067528 (E_RNA) where: Base-Base interactions energy: -376.016 where: short stacking energy: -150.321 Base-Backbone interact. energy: -0.575 local terms energy: -165.476743 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.378 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: 315 Temperature: 1.050000 Total energy: -529.105165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.105165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.208439 (E_RNA) where: Base-Base interactions energy: -374.439 where: short stacking energy: -143.820 Base-Backbone interact. energy: -0.007 local terms energy: -154.762218 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -47.683 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: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -521.878794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.878794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.202722 (E_RNA) where: Base-Base interactions energy: -372.456 where: short stacking energy: -146.522 Base-Backbone interact. energy: -0.002 local terms energy: -149.745124 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -44.727 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: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -500.116601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.116601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.268943 (E_RNA) where: Base-Base interactions energy: -361.036 where: short stacking energy: -129.231 Base-Backbone interact. energy: -0.003 local terms energy: -142.240814 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -516.006681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.006681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.169480 (E_RNA) where: Base-Base interactions energy: -360.596 where: short stacking energy: -139.638 Base-Backbone interact. energy: -0.001 local terms energy: -155.572630 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -48.700 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: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -514.791277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.791277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.315291 (E_RNA) where: Base-Base interactions energy: -369.757 where: short stacking energy: -147.308 Base-Backbone interact. energy: -0.006 local terms energy: -145.552064 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -499.880586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.880586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.046643 (E_RNA) where: Base-Base interactions energy: -359.637 where: short stacking energy: -135.022 Base-Backbone interact. energy: -0.016 local terms energy: -140.393324 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -48.084 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: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -438.388881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.388881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.937045 (E_RNA) where: Base-Base interactions energy: -316.868 where: short stacking energy: -117.243 Base-Backbone interact. energy: -1.148 local terms energy: -121.921305 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 1.548 (S_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: -556.050016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.050016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.249328 (E_RNA) where: Base-Base interactions energy: -396.074 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.001 local terms energy: -160.174084 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -551.485826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.485826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.911867 (E_RNA) where: Base-Base interactions energy: -391.955 where: short stacking energy: -155.838 Base-Backbone interact. energy: -0.003 local terms energy: -160.063050 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -537.299574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.299574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.580755 (E_RNA) where: Base-Base interactions energy: -382.511 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.000 local terms energy: -155.069278 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -537.443695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.443695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.637654 (E_RNA) where: Base-Base interactions energy: -387.172 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.001 local terms energy: -150.463904 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -47.634 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: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -518.952980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.952980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.860060 (E_RNA) where: Base-Base interactions energy: -375.705 where: short stacking energy: -143.577 Base-Backbone interact. energy: -0.067 local terms energy: -144.088649 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -509.206066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.206066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.352013 (E_RNA) where: Base-Base interactions energy: -362.041 where: short stacking energy: -141.675 Base-Backbone interact. energy: -0.095 local terms energy: -149.158517 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.943 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -499.093793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.093793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.543851 (E_RNA) where: Base-Base interactions energy: -367.560 where: short stacking energy: -140.379 Base-Backbone interact. energy: -0.139 local terms energy: -132.727791 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -497.575254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.575254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.831174 (E_RNA) where: Base-Base interactions energy: -366.079 where: short stacking energy: -134.934 Base-Backbone interact. energy: -0.281 local terms energy: -131.470736 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -441.984698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.984698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.379447 (E_RNA) where: Base-Base interactions energy: -323.630 where: short stacking energy: -117.338 Base-Backbone interact. energy: -0.831 local terms energy: -117.918028 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -475.835865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.835865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.797680 (E_RNA) where: Base-Base interactions energy: -341.309 where: short stacking energy: -133.258 Base-Backbone interact. energy: -0.067 local terms energy: -135.421842 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -549.319143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.319143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.412942 (E_RNA) where: Base-Base interactions energy: -393.168 where: short stacking energy: -152.368 Base-Backbone interact. energy: -0.486 local terms energy: -155.758551 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -543.743562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.743562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.136986 (E_RNA) where: Base-Base interactions energy: -390.311 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.285 local terms energy: -153.541561 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -544.255980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.255980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.428072 (E_RNA) where: Base-Base interactions energy: -380.040 where: short stacking energy: -149.659 Base-Backbone interact. energy: -0.406 local terms energy: -163.982653 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -520.059894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.059894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.370143 (E_RNA) where: Base-Base interactions energy: -376.931 where: short stacking energy: -148.796 Base-Backbone interact. energy: -0.006 local terms energy: -143.432804 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -524.623593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.623593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.981812 (E_RNA) where: Base-Base interactions energy: -378.589 where: short stacking energy: -144.376 Base-Backbone interact. energy: -0.001 local terms energy: -146.392269 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -47.399 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: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -502.725701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.725701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.942273 (E_RNA) where: Base-Base interactions energy: -369.267 where: short stacking energy: -141.661 Base-Backbone interact. energy: 0.551 local terms energy: -134.226104 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -45.963 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: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -515.318573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.318573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.403308 (E_RNA) where: Base-Base interactions energy: -365.863 where: short stacking energy: -137.330 Base-Backbone interact. energy: -1.694 local terms energy: -147.846322 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -45.843 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: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -494.760348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.760348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.014964 (E_RNA) where: Base-Base interactions energy: -364.282 where: short stacking energy: -141.856 Base-Backbone interact. energy: -1.075 local terms energy: -129.657802 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -471.383284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.383284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.461056 (E_RNA) where: Base-Base interactions energy: -343.830 where: short stacking energy: -134.718 Base-Backbone interact. energy: 1.975 local terms energy: -130.606041 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -33.272 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -485.932307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.932307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.961163 (E_RNA) where: Base-Base interactions energy: -352.099 where: short stacking energy: -133.842 Base-Backbone interact. energy: -0.104 local terms energy: -134.757375 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -563.631190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.631190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.807336 (E_RNA) where: Base-Base interactions energy: -401.181 where: short stacking energy: -164.683 Base-Backbone interact. energy: -0.749 local terms energy: -161.877175 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -549.195010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.195010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.328646 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -152.393 Base-Backbone interact. energy: -0.032 local terms energy: -160.630120 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -552.498410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.498410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.634878 (E_RNA) where: Base-Base interactions energy: -395.218 where: short stacking energy: -156.450 Base-Backbone interact. energy: -0.027 local terms energy: -157.844529 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -534.651012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.651012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.939318 (E_RNA) where: Base-Base interactions energy: -382.182 where: short stacking energy: -149.092 Base-Backbone interact. energy: -0.001 local terms energy: -152.755509 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -534.653561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.653561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.767620 (E_RNA) where: Base-Base interactions energy: -365.080 where: short stacking energy: -140.438 Base-Backbone interact. energy: -0.165 local terms energy: -169.522490 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -513.232683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.232683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.667370 (E_RNA) where: Base-Base interactions energy: -375.287 where: short stacking energy: -148.682 Base-Backbone interact. energy: -0.017 local terms energy: -138.362976 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -515.157097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.157097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.574837 (E_RNA) where: Base-Base interactions energy: -376.949 where: short stacking energy: -144.982 Base-Backbone interact. energy: -0.009 local terms energy: -138.617138 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -47.625 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: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -481.395269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.395269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.591513 (E_RNA) where: Base-Base interactions energy: -357.126 where: short stacking energy: -137.166 Base-Backbone interact. energy: 1.267 local terms energy: -125.732544 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -40.029 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: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -492.017103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.017103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.404383 (E_RNA) where: Base-Base interactions energy: -359.193 where: short stacking energy: -140.986 Base-Backbone interact. energy: -0.363 local terms energy: -134.370736 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -427.178035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.178035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.590417 (E_RNA) where: Base-Base interactions energy: -320.708 where: short stacking energy: -119.738 Base-Backbone interact. energy: -0.432 local terms energy: -107.942578 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -560.693332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.693332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.123659 (E_RNA) where: Base-Base interactions energy: -400.963 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.001 local terms energy: -160.159781 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -538.687343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.687343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.729596 (E_RNA) where: Base-Base interactions energy: -381.801 where: short stacking energy: -148.818 Base-Backbone interact. energy: -0.008 local terms energy: -156.921444 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -45.052 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: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -536.194567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.194567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.395270 (E_RNA) where: Base-Base interactions energy: -384.588 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.040 local terms energy: -151.767645 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -48.168 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: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -534.728024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.728024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.837763 (E_RNA) where: Base-Base interactions energy: -381.887 where: short stacking energy: -145.458 Base-Backbone interact. energy: -0.001 local terms energy: -152.949930 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -43.940 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: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -523.110940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.110940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.633613 (E_RNA) where: Base-Base interactions energy: -366.912 where: short stacking energy: -145.650 Base-Backbone interact. energy: -0.011 local terms energy: -156.711192 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -521.396760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.396760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.889131 (E_RNA) where: Base-Base interactions energy: -372.401 where: short stacking energy: -151.499 Base-Backbone interact. energy: -0.166 local terms energy: -149.322771 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -47.228 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: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -502.034927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.034927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.587621 (E_RNA) where: Base-Base interactions energy: -367.491 where: short stacking energy: -143.965 Base-Backbone interact. energy: -0.165 local terms energy: -134.931644 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -498.311547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.311547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.685155 (E_RNA) where: Base-Base interactions energy: -367.154 where: short stacking energy: -141.385 Base-Backbone interact. energy: -0.029 local terms energy: -131.501730 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -43.351 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: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -485.392301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.392301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.886282 (E_RNA) where: Base-Base interactions energy: -353.995 where: short stacking energy: -134.478 Base-Backbone interact. energy: -0.066 local terms energy: -135.040143 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.215 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -422.435644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.435644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.253065 (E_RNA) where: Base-Base interactions energy: -298.197 where: short stacking energy: -105.403 Base-Backbone interact. energy: -0.664 local terms energy: -128.543483 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 4.817 (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: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -556.065213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.065213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.634495 (E_RNA) where: Base-Base interactions energy: -391.621 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.028 local terms energy: -164.985636 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -48.627 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: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -541.799514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.799514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.004443 (E_RNA) where: Base-Base interactions energy: -383.395 where: short stacking energy: -150.291 Base-Backbone interact. energy: -0.036 local terms energy: -158.573514 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -47.868 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: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -549.595416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.595416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.798226 (E_RNA) where: Base-Base interactions energy: -389.220 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.010 local terms energy: -161.193674 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -532.088156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.088156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.459336 (E_RNA) where: Base-Base interactions energy: -388.384 where: short stacking energy: -150.416 Base-Backbone interact. energy: -0.001 local terms energy: -144.074433 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -518.507094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.507094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.070736 (E_RNA) where: Base-Base interactions energy: -372.104 where: short stacking energy: -148.203 Base-Backbone interact. energy: -0.267 local terms energy: -146.700152 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -519.198169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.198169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.739322 (E_RNA) where: Base-Base interactions energy: -378.034 where: short stacking energy: -146.073 Base-Backbone interact. energy: -0.328 local terms energy: -141.377970 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -495.191192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.191192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.763710 (E_RNA) where: Base-Base interactions energy: -363.501 where: short stacking energy: -136.847 Base-Backbone interact. energy: -0.041 local terms energy: -132.221425 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -44.823 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: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -502.276539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.276539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.537848 (E_RNA) where: Base-Base interactions energy: -356.101 where: short stacking energy: -134.442 Base-Backbone interact. energy: -0.017 local terms energy: -146.420205 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -44.820 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: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -492.797384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.797384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.176595 (E_RNA) where: Base-Base interactions energy: -359.217 where: short stacking energy: -144.811 Base-Backbone interact. energy: -0.002 local terms energy: -135.699813 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -423.580849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.580849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.205538 (E_RNA) where: Base-Base interactions energy: -316.378 where: short stacking energy: -106.171 Base-Backbone interact. energy: 0.201 local terms energy: -109.027943 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -31.910 Dist. restrs. and SS energy: 1.625 (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: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -557.135198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.135198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.378169 (E_RNA) where: Base-Base interactions energy: -396.981 where: short stacking energy: -149.469 Base-Backbone interact. energy: -0.013 local terms energy: -160.384248 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -556.620197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.620197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.903119 (E_RNA) where: Base-Base interactions energy: -396.948 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.045 local terms energy: -159.910065 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -539.113822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.113822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.156909 (E_RNA) where: Base-Base interactions energy: -390.338 where: short stacking energy: -145.071 Base-Backbone interact. energy: -0.000 local terms energy: -148.818606 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -45.487 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: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -533.465066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.465066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.560955 (E_RNA) where: Base-Base interactions energy: -372.673 where: short stacking energy: -138.074 Base-Backbone interact. energy: -0.030 local terms energy: -160.857321 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -48.768 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: 321 Temperature: 1.100000 Total energy: -520.366039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.366039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.922130 (E_RNA) where: Base-Base interactions energy: -367.094 where: short stacking energy: -143.576 Base-Backbone interact. energy: -0.014 local terms energy: -153.814730 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -46.290 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: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -511.942935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.942935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.623166 (E_RNA) where: Base-Base interactions energy: -373.480 where: short stacking energy: -144.324 Base-Backbone interact. energy: -0.042 local terms energy: -139.101080 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -44.003 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: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -493.505203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.505203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.949858 (E_RNA) where: Base-Base interactions energy: -360.359 where: short stacking energy: -140.865 Base-Backbone interact. energy: -0.678 local terms energy: -132.914152 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -501.449508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.449508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.530509 (E_RNA) where: Base-Base interactions energy: -353.950 where: short stacking energy: -135.865 Base-Backbone interact. energy: -0.036 local terms energy: -148.544648 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -44.430 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: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -492.454401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.454401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.587843 (E_RNA) where: Base-Base interactions energy: -359.257 where: short stacking energy: -134.708 Base-Backbone interact. energy: -0.007 local terms energy: -133.324421 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -43.981 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: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -431.258076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.258076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.207263 (E_RNA) where: Base-Base interactions energy: -308.488 where: short stacking energy: -111.816 Base-Backbone interact. energy: -0.867 local terms energy: -124.061187 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -561.367717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.367717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.690206 (E_RNA) where: Base-Base interactions energy: -392.835 where: short stacking energy: -158.377 Base-Backbone interact. energy: -0.001 local terms energy: -168.855169 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -546.475248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.475248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.580128 (E_RNA) where: Base-Base interactions energy: -388.126 where: short stacking energy: -150.471 Base-Backbone interact. energy: -0.008 local terms energy: -158.446210 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -530.009418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.009418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.247421 (E_RNA) where: Base-Base interactions energy: -390.616 where: short stacking energy: -156.963 Base-Backbone interact. energy: -0.030 local terms energy: -139.601327 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -528.793015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.793015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.225850 (E_RNA) where: Base-Base interactions energy: -375.110 where: short stacking energy: -143.445 Base-Backbone interact. energy: -0.347 local terms energy: -153.769311 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -521.023789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.023789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.356817 (E_RNA) where: Base-Base interactions energy: -375.118 where: short stacking energy: -148.106 Base-Backbone interact. energy: -0.576 local terms energy: -145.662994 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -47.283 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: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -509.596329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.596329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.443423 (E_RNA) where: Base-Base interactions energy: -356.354 where: short stacking energy: -136.642 Base-Backbone interact. energy: -0.002 local terms energy: -154.087878 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -43.816 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: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -494.874690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.874690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.579243 (E_RNA) where: Base-Base interactions energy: -361.825 where: short stacking energy: -136.469 Base-Backbone interact. energy: -0.205 local terms energy: -133.549124 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -499.341416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.341416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.560487 (E_RNA) where: Base-Base interactions energy: -348.120 where: short stacking energy: -130.705 Base-Backbone interact. energy: -0.171 local terms energy: -151.269271 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -412.593811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.593811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.544499 (E_RNA) where: Base-Base interactions energy: -293.462 where: short stacking energy: -106.039 Base-Backbone interact. energy: 0.558 local terms energy: -123.594625 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -466.150831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.150831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.430524 (E_RNA) where: Base-Base interactions energy: -350.972 where: short stacking energy: -129.229 Base-Backbone interact. energy: -0.204 local terms energy: -115.337274 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -563.836590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.836590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.076984 (E_RNA) where: Base-Base interactions energy: -395.050 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.000 local terms energy: -169.026180 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -49.704 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: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -550.385795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.385795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.557492 (E_RNA) where: Base-Base interactions energy: -393.132 where: short stacking energy: -155.886 Base-Backbone interact. energy: -0.413 local terms energy: -157.083550 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -536.406197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.406197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.621124 (E_RNA) where: Base-Base interactions energy: -388.330 where: short stacking energy: -155.096 Base-Backbone interact. energy: -0.005 local terms energy: -148.286387 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -536.863222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.863222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.202777 (E_RNA) where: Base-Base interactions energy: -381.346 where: short stacking energy: -148.867 Base-Backbone interact. energy: -0.288 local terms energy: -155.568998 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -529.182535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.182535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.286509 (E_RNA) where: Base-Base interactions energy: -382.897 where: short stacking energy: -150.793 Base-Backbone interact. energy: -0.594 local terms energy: -145.796135 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -44.489 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: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -510.791450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.791450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.156164 (E_RNA) where: Base-Base interactions energy: -364.991 where: short stacking energy: -138.692 Base-Backbone interact. energy: -0.006 local terms energy: -146.158999 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -43.430 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: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -511.980845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.980845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.580603 (E_RNA) where: Base-Base interactions energy: -365.065 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.001 local terms energy: -147.514794 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -510.830040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.830040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.381262 (E_RNA) where: Base-Base interactions energy: -367.335 where: short stacking energy: -140.652 Base-Backbone interact. energy: -0.001 local terms energy: -144.045058 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -47.028 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: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -394.169800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.169800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.996297 (E_RNA) where: Base-Base interactions energy: -280.203 where: short stacking energy: -109.923 Base-Backbone interact. energy: -0.897 local terms energy: -122.497301 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.601 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -442.653772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.653772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.416193 (E_RNA) where: Base-Base interactions energy: -319.153 where: short stacking energy: -117.526 Base-Backbone interact. energy: 0.173 local terms energy: -124.436373 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -38.403 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: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -553.200168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.200168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.407714 (E_RNA) where: Base-Base interactions energy: -391.437 where: short stacking energy: -151.184 Base-Backbone interact. energy: -0.000 local terms energy: -161.970526 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -555.093407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.093407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.418972 (E_RNA) where: Base-Base interactions energy: -396.540 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.001 local terms energy: -158.877705 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -49.553 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: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -545.813536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.813536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.105278 (E_RNA) where: Base-Base interactions energy: -389.995 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.078 local terms energy: -156.033064 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -526.628032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.628032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.831867 (E_RNA) where: Base-Base interactions energy: -375.880 where: short stacking energy: -149.442 Base-Backbone interact. energy: -0.002 local terms energy: -150.949886 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -47.048 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: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -528.561658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.561658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.948860 (E_RNA) where: Base-Base interactions energy: -378.971 where: short stacking energy: -147.387 Base-Backbone interact. energy: -0.003 local terms energy: -149.974905 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -47.746 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: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -506.663759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.663759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.996024 (E_RNA) where: Base-Base interactions energy: -368.760 where: short stacking energy: -142.973 Base-Backbone interact. energy: -0.012 local terms energy: -138.224305 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -44.255 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -523.949239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.949239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.636409 (E_RNA) where: Base-Base interactions energy: -370.835 where: short stacking energy: -151.008 Base-Backbone interact. energy: -0.009 local terms energy: -153.792193 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -508.860103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.860103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.101748 (E_RNA) where: Base-Base interactions energy: -366.256 where: short stacking energy: -145.627 Base-Backbone interact. energy: -0.005 local terms energy: -142.840373 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -492.320958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.320958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.929242 (E_RNA) where: Base-Base interactions energy: -358.961 where: short stacking energy: -139.886 Base-Backbone interact. energy: -0.020 local terms energy: -133.948636 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -40.238 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: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -382.141062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.141062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.727274 (E_RNA) where: Base-Base interactions energy: -280.304 where: short stacking energy: -103.322 Base-Backbone interact. energy: 0.421 local terms energy: -108.732927 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -556.198315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.198315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.259897 (E_RNA) where: Base-Base interactions energy: -393.815 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.001 local terms energy: -162.444263 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -554.143300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.143300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.532750 (E_RNA) where: Base-Base interactions energy: -398.179 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.123 local terms energy: -156.230607 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -49.066 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: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -544.682195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.682195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.086623 (E_RNA) where: Base-Base interactions energy: -387.827 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.001 local terms energy: -157.258889 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -536.224311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.224311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.441695 (E_RNA) where: Base-Base interactions energy: -381.811 where: short stacking energy: -151.065 Base-Backbone interact. energy: -0.001 local terms energy: -154.629902 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -512.998173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.998173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.555093 (E_RNA) where: Base-Base interactions energy: -368.625 where: short stacking energy: -141.087 Base-Backbone interact. energy: -0.018 local terms energy: -144.912052 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -496.503226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.503226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.705111 (E_RNA) where: Base-Base interactions energy: -354.255 where: short stacking energy: -139.181 Base-Backbone interact. energy: -0.080 local terms energy: -142.370621 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -505.492833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.492833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.883685 (E_RNA) where: Base-Base interactions energy: -371.325 where: short stacking energy: -151.189 Base-Backbone interact. energy: -0.280 local terms energy: -134.278565 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -48.006 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: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -472.098257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.098257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.276210 (E_RNA) where: Base-Base interactions energy: -344.524 where: short stacking energy: -122.581 Base-Backbone interact. energy: -0.692 local terms energy: -127.059332 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -39.696 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: 325 Temperature: 1.300000 Total energy: -487.792166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.792166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.249271 (E_RNA) where: Base-Base interactions energy: -361.271 where: short stacking energy: -136.195 Base-Backbone interact. energy: 1.046 local terms energy: -130.005994 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.982 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -426.977338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.977338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.662869 (E_RNA) where: Base-Base interactions energy: -314.858 where: short stacking energy: -127.331 Base-Backbone interact. energy: -0.189 local terms energy: -120.615941 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 8.686 (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: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -555.589694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.589694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.774658 (E_RNA) where: Base-Base interactions energy: -394.114 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.002 local terms energy: -161.658912 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -548.865573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.865573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.024739 (E_RNA) where: Base-Base interactions energy: -378.433 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.167 local terms energy: -170.424793 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -526.939973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.939973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.086879 (E_RNA) where: Base-Base interactions energy: -378.356 where: short stacking energy: -144.988 Base-Backbone interact. energy: -0.002 local terms energy: -149.884490 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -544.720826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.720826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.734130 (E_RNA) where: Base-Base interactions energy: -383.506 where: short stacking energy: -146.801 Base-Backbone interact. energy: 1.334 local terms energy: -162.561257 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.013 (S_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: 326 Temperature: 1.100000 Total energy: -524.944007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.944007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.137293 (E_RNA) where: Base-Base interactions energy: -383.696 where: short stacking energy: -144.745 Base-Backbone interact. energy: -0.002 local terms energy: -141.974325 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -517.025031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.025031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.645789 (E_RNA) where: Base-Base interactions energy: -374.139 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.006 local terms energy: -143.501124 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -493.566858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.566858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.501892 (E_RNA) where: Base-Base interactions energy: -362.698 where: short stacking energy: -135.498 Base-Backbone interact. energy: 0.243 local terms energy: -132.046978 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -497.959897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.959897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.617435 (E_RNA) where: Base-Base interactions energy: -363.025 where: short stacking energy: -140.491 Base-Backbone interact. energy: -0.058 local terms energy: -135.534038 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -498.738458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.738458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.067435 (E_RNA) where: Base-Base interactions energy: -361.198 where: short stacking energy: -141.456 Base-Backbone interact. energy: -0.000 local terms energy: -138.423013 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 0.329 (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: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -409.322249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.322249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.173224 (E_RNA) where: Base-Base interactions energy: -298.752 where: short stacking energy: -105.415 Base-Backbone interact. energy: 1.647 local terms energy: -115.464302 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -558.889163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.889163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.352431 (E_RNA) where: Base-Base interactions energy: -393.752 where: short stacking energy: -150.712 Base-Backbone interact. energy: -0.095 local terms energy: -165.504936 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -47.226 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: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -550.468653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.468653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.681521 (E_RNA) where: Base-Base interactions energy: -385.576 where: short stacking energy: -150.204 Base-Backbone interact. energy: -0.250 local terms energy: -164.855840 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -47.555 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: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -541.130524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.130524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.529926 (E_RNA) where: Base-Base interactions energy: -386.459 where: short stacking energy: -152.231 Base-Backbone interact. energy: -0.001 local terms energy: -155.503904 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -47.728 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: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -532.300914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.300914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.684359 (E_RNA) where: Base-Base interactions energy: -384.602 where: short stacking energy: -152.456 Base-Backbone interact. energy: -0.001 local terms energy: -148.081955 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -519.183941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.183941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.250717 (E_RNA) where: Base-Base interactions energy: -373.851 where: short stacking energy: -147.702 Base-Backbone interact. energy: -0.011 local terms energy: -145.388061 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -44.757 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: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -521.919790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.919790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.082909 (E_RNA) where: Base-Base interactions energy: -372.249 where: short stacking energy: -141.493 Base-Backbone interact. energy: -0.009 local terms energy: -149.825029 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -504.627567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.627567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.946422 (E_RNA) where: Base-Base interactions energy: -363.399 where: short stacking energy: -145.583 Base-Backbone interact. energy: -0.448 local terms energy: -141.698323 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -495.533304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.533304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.710114 (E_RNA) where: Base-Base interactions energy: -368.274 where: short stacking energy: -142.902 Base-Backbone interact. energy: -0.014 local terms energy: -127.422068 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -500.850874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.850874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.718063 (E_RNA) where: Base-Base interactions energy: -365.966 where: short stacking energy: -136.773 Base-Backbone interact. energy: 0.565 local terms energy: -138.542221 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.226 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -434.742176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.742176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.107275 (E_RNA) where: Base-Base interactions energy: -314.705 where: short stacking energy: -128.880 Base-Backbone interact. energy: -0.793 local terms energy: -124.609292 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -556.688608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.688608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.948553 (E_RNA) where: Base-Base interactions energy: -390.642 where: short stacking energy: -152.023 Base-Backbone interact. energy: -0.282 local terms energy: -166.024842 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -541.821081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.821081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.706649 (E_RNA) where: Base-Base interactions energy: -389.134 where: short stacking energy: -146.439 Base-Backbone interact. energy: -0.006 local terms energy: -153.566826 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -540.332166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.332166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.482652 (E_RNA) where: Base-Base interactions energy: -387.688 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.005 local terms energy: -152.789928 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -532.648869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.648869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.842605 (E_RNA) where: Base-Base interactions energy: -376.651 where: short stacking energy: -146.052 Base-Backbone interact. energy: -0.004 local terms energy: -156.648840 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -533.763718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.763718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.924772 (E_RNA) where: Base-Base interactions energy: -381.337 where: short stacking energy: -149.475 Base-Backbone interact. energy: -0.415 local terms energy: -152.172724 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -512.411530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.411530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.047920 (E_RNA) where: Base-Base interactions energy: -359.100 where: short stacking energy: -147.343 Base-Backbone interact. energy: -0.044 local terms energy: -153.903663 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -46.716 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: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -509.572004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.572004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.867748 (E_RNA) where: Base-Base interactions energy: -371.989 where: short stacking energy: -147.249 Base-Backbone interact. energy: -0.070 local terms energy: -137.809076 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -500.446704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.446704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.258575 (E_RNA) where: Base-Base interactions energy: -350.540 where: short stacking energy: -132.371 Base-Backbone interact. energy: -0.620 local terms energy: -150.331634 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -485.026935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.026935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.280563 (E_RNA) where: Base-Base interactions energy: -351.700 where: short stacking energy: -135.817 Base-Backbone interact. energy: -0.011 local terms energy: -133.569573 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -464.053220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.053220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.231420 (E_RNA) where: Base-Base interactions energy: -342.226 where: short stacking energy: -128.765 Base-Backbone interact. energy: -0.296 local terms energy: -122.709897 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 1.178 (S_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: 329 Temperature: 0.900000 Total energy: -560.133048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.133048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.250551 (E_RNA) where: Base-Base interactions energy: -389.406 where: short stacking energy: -153.801 Base-Backbone interact. energy: -0.001 local terms energy: -170.843789 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -49.322 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: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -545.469840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.469840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.759532 (E_RNA) where: Base-Base interactions energy: -390.280 where: short stacking energy: -147.177 Base-Backbone interact. energy: -0.001 local terms energy: -155.478683 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -550.279324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.279324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.632792 (E_RNA) where: Base-Base interactions energy: -394.349 where: short stacking energy: -154.180 Base-Backbone interact. energy: -0.001 local terms energy: -156.282599 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -47.836 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: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -519.899304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.899304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.203765 (E_RNA) where: Base-Base interactions energy: -379.349 where: short stacking energy: -148.261 Base-Backbone interact. energy: -0.002 local terms energy: -140.853397 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -46.679 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: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -516.057694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.057694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.256891 (E_RNA) where: Base-Base interactions energy: -364.121 where: short stacking energy: -140.309 Base-Backbone interact. energy: -0.001 local terms energy: -152.134866 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -525.558009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.558009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.766612 (E_RNA) where: Base-Base interactions energy: -376.575 where: short stacking energy: -144.810 Base-Backbone interact. energy: -0.007 local terms energy: -149.289474 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -510.854556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.854556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.092767 (E_RNA) where: Base-Base interactions energy: -366.871 where: short stacking energy: -140.292 Base-Backbone interact. energy: -0.004 local terms energy: -144.217269 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -46.634 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: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -504.645970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.645970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.334350 (E_RNA) where: Base-Base interactions energy: -359.163 where: short stacking energy: -139.661 Base-Backbone interact. energy: -0.077 local terms energy: -146.094755 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -480.565878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.565878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.744612 (E_RNA) where: Base-Base interactions energy: -359.024 where: short stacking energy: -134.375 Base-Backbone interact. energy: -0.440 local terms energy: -121.280378 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -10.333 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -44.425 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: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -461.820503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.820503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.931682 (E_RNA) where: Base-Base interactions energy: -329.663 where: short stacking energy: -121.685 Base-Backbone interact. energy: -0.809 local terms energy: -132.460436 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: 1.111 (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: 330 Temperature: 0.900000 Total energy: -557.163849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.163849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.288467 (E_RNA) where: Base-Base interactions energy: -388.180 where: short stacking energy: -150.998 Base-Backbone interact. energy: -0.008 local terms energy: -169.100801 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -541.086369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.086369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.354357 (E_RNA) where: Base-Base interactions energy: -384.031 where: short stacking energy: -151.324 Base-Backbone interact. energy: -0.129 local terms energy: -157.194749 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -45.953 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: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -537.539928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.539928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.952824 (E_RNA) where: Base-Base interactions energy: -386.554 where: short stacking energy: -150.995 Base-Backbone interact. energy: -0.017 local terms energy: -151.382013 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -527.556306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.556306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.722967 (E_RNA) where: Base-Base interactions energy: -386.048 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.006 local terms energy: -141.669189 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -520.020248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.020248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.460475 (E_RNA) where: Base-Base interactions energy: -369.456 where: short stacking energy: -146.895 Base-Backbone interact. energy: -0.067 local terms energy: -150.937639 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -47.969 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: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -502.140261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.140261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.435400 (E_RNA) where: Base-Base interactions energy: -359.759 where: short stacking energy: -137.066 Base-Backbone interact. energy: -0.282 local terms energy: -143.073958 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -516.368180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.368180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.674381 (E_RNA) where: Base-Base interactions energy: -369.807 where: short stacking energy: -136.152 Base-Backbone interact. energy: -0.005 local terms energy: -147.065122 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -524.629580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.629580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.936773 (E_RNA) where: Base-Base interactions energy: -380.151 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.009 local terms energy: -144.776047 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -476.063706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.063706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.627888 (E_RNA) where: Base-Base interactions energy: -347.262 where: short stacking energy: -134.453 Base-Backbone interact. energy: -0.253 local terms energy: -129.112845 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -476.111113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.111113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.390770 (E_RNA) where: Base-Base interactions energy: -351.822 where: short stacking energy: -139.521 Base-Backbone interact. energy: -0.005 local terms energy: -124.564185 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -42.347 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: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -549.875102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.875102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.121060 (E_RNA) where: Base-Base interactions energy: -388.377 where: short stacking energy: -152.588 Base-Backbone interact. energy: -0.002 local terms energy: -161.742271 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.682 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: 331 Temperature: 0.950000 Total energy: -549.970469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.970469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.030168 (E_RNA) where: Base-Base interactions energy: -392.900 where: short stacking energy: -158.677 Base-Backbone interact. energy: -0.043 local terms energy: -157.086834 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -545.644460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.644460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.068393 (E_RNA) where: Base-Base interactions energy: -379.716 where: short stacking energy: -146.500 Base-Backbone interact. energy: -0.002 local terms energy: -166.350149 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -545.607806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.607806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.903116 (E_RNA) where: Base-Base interactions energy: -391.432 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.142 local terms energy: -154.328836 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -522.065653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.065653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.475951 (E_RNA) where: Base-Base interactions energy: -375.182 where: short stacking energy: -140.085 Base-Backbone interact. energy: -0.007 local terms energy: -147.286262 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -515.879808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.879808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.323060 (E_RNA) where: Base-Base interactions energy: -365.460 where: short stacking energy: -143.277 Base-Backbone interact. energy: -0.003 local terms energy: -150.860148 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -504.838511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.838511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.204925 (E_RNA) where: Base-Base interactions energy: -369.270 where: short stacking energy: -134.908 Base-Backbone interact. energy: -0.016 local terms energy: -135.918158 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -42.817 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: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -472.445376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.445376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.021131 (E_RNA) where: Base-Base interactions energy: -340.537 where: short stacking energy: -119.726 Base-Backbone interact. energy: -0.013 local terms energy: -132.471118 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -39.658 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: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -486.048096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.048096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.291653 (E_RNA) where: Base-Base interactions energy: -354.888 where: short stacking energy: -135.579 Base-Backbone interact. energy: -0.632 local terms energy: -130.771689 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -41.997 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: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -482.978543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.978543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.141207 (E_RNA) where: Base-Base interactions energy: -358.439 where: short stacking energy: -136.975 Base-Backbone interact. energy: -0.108 local terms energy: -124.594031 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -44.111 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: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -554.817945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.817945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.861770 (E_RNA) where: Base-Base interactions energy: -390.695 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.041 local terms energy: -164.125015 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -543.151916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.151916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.224749 (E_RNA) where: Base-Base interactions energy: -382.339 where: short stacking energy: -151.102 Base-Backbone interact. energy: -0.010 local terms energy: -160.874851 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -49.996 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: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -534.157827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.157827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.474826 (E_RNA) where: Base-Base interactions energy: -376.719 where: short stacking energy: -144.793 Base-Backbone interact. energy: -0.002 local terms energy: -157.753949 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -532.554360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.554360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.768701 (E_RNA) where: Base-Base interactions energy: -382.716 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.012 local terms energy: -150.040695 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -46.948 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: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -524.423789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.423789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.656882 (E_RNA) where: Base-Base interactions energy: -383.668 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.004 local terms energy: -140.984893 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -510.531121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.531121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.937210 (E_RNA) where: Base-Base interactions energy: -356.484 where: short stacking energy: -137.841 Base-Backbone interact. energy: -0.099 local terms energy: -154.354424 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -493.385826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.385826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.864618 (E_RNA) where: Base-Base interactions energy: -357.657 where: short stacking energy: -130.908 Base-Backbone interact. energy: -0.134 local terms energy: -136.074110 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -482.736332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.736332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.309007 (E_RNA) where: Base-Base interactions energy: -359.644 where: short stacking energy: -135.399 Base-Backbone interact. energy: -0.008 local terms energy: -123.657307 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -483.951706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.951706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.073141 (E_RNA) where: Base-Base interactions energy: -362.381 where: short stacking energy: -139.783 Base-Backbone interact. energy: -0.006 local terms energy: -121.685811 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -471.707374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.707374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.439786 (E_RNA) where: Base-Base interactions energy: -346.534 where: short stacking energy: -128.965 Base-Backbone interact. energy: -0.222 local terms energy: -125.776269 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -562.916586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.916586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.180257 (E_RNA) where: Base-Base interactions energy: -394.275 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.000 local terms energy: -168.905270 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -543.189252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.189252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.441571 (E_RNA) where: Base-Base interactions energy: -385.487 where: short stacking energy: -151.546 Base-Backbone interact. energy: -0.002 local terms energy: -157.953105 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -47.227 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: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -545.518027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.518027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.242544 (E_RNA) where: Base-Base interactions energy: -390.067 where: short stacking energy: -153.753 Base-Backbone interact. energy: -0.219 local terms energy: -155.956813 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -528.448984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.448984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.243961 (E_RNA) where: Base-Base interactions energy: -381.471 where: short stacking energy: -154.521 Base-Backbone interact. energy: -0.242 local terms energy: -147.530998 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -532.242693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.242693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.389842 (E_RNA) where: Base-Base interactions energy: -378.260 where: short stacking energy: -147.172 Base-Backbone interact. energy: 1.557 local terms energy: -155.687338 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -511.563444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.563444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.632275 (E_RNA) where: Base-Base interactions energy: -366.018 where: short stacking energy: -138.752 Base-Backbone interact. energy: 0.511 local terms energy: -146.604584 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -490.082721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.082721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.572600 (E_RNA) where: Base-Base interactions energy: -354.066 where: short stacking energy: -135.643 Base-Backbone interact. energy: -0.327 local terms energy: -137.179728 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -492.508587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.508587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.124984 (E_RNA) where: Base-Base interactions energy: -362.669 where: short stacking energy: -143.658 Base-Backbone interact. energy: -0.101 local terms energy: -130.354622 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -497.996053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.996053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.207975 (E_RNA) where: Base-Base interactions energy: -356.984 where: short stacking energy: -133.913 Base-Backbone interact. energy: -0.014 local terms energy: -141.210113 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -464.796844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.796844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.834337 (E_RNA) where: Base-Base interactions energy: -336.095 where: short stacking energy: -124.207 Base-Backbone interact. energy: -0.021 local terms energy: -129.717680 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -41.631 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: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -566.899032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.899032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.082251 (E_RNA) where: Base-Base interactions energy: -400.630 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.000 local terms energy: -166.452129 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -51.755 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: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -547.891037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.891037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.129226 (E_RNA) where: Base-Base interactions energy: -392.036 where: short stacking energy: -154.924 Base-Backbone interact. energy: -0.003 local terms energy: -156.089813 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -537.817069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.817069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.255471 (E_RNA) where: Base-Base interactions energy: -384.443 where: short stacking energy: -152.056 Base-Backbone interact. energy: -0.001 local terms energy: -153.811989 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -47.930 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: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -536.145954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.145954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.568376 (E_RNA) where: Base-Base interactions energy: -382.730 where: short stacking energy: -153.754 Base-Backbone interact. energy: -0.000 local terms energy: -153.837876 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -524.523036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.523036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.716765 (E_RNA) where: Base-Base interactions energy: -376.066 where: short stacking energy: -145.956 Base-Backbone interact. energy: -0.003 local terms energy: -148.647367 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -49.865 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: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -515.689790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.689790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.149760 (E_RNA) where: Base-Base interactions energy: -369.631 where: short stacking energy: -146.763 Base-Backbone interact. energy: -0.184 local terms energy: -146.834477 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -494.645430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.645430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.209624 (E_RNA) where: Base-Base interactions energy: -358.578 where: short stacking energy: -138.589 Base-Backbone interact. energy: -0.005 local terms energy: -136.626965 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -500.138659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.138659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.360878 (E_RNA) where: Base-Base interactions energy: -361.694 where: short stacking energy: -132.054 Base-Backbone interact. energy: -0.084 local terms energy: -141.620393 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -494.207623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.207623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.655886 (E_RNA) where: Base-Base interactions energy: -350.242 where: short stacking energy: -133.010 Base-Backbone interact. energy: -0.001 local terms energy: -144.717643 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -483.149983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.149983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.410444 (E_RNA) where: Base-Base interactions energy: -346.969 where: short stacking energy: -128.339 Base-Backbone interact. energy: -0.261 local terms energy: -136.181127 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -43.474 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: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -560.133214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.133214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.208701 (E_RNA) where: Base-Base interactions energy: -398.043 where: short stacking energy: -157.876 Base-Backbone interact. energy: -0.124 local terms energy: -162.041481 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -541.316777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.316777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.448258 (E_RNA) where: Base-Base interactions energy: -381.988 where: short stacking energy: -149.209 Base-Backbone interact. energy: -0.050 local terms energy: -159.410506 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -535.670874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.670874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.830757 (E_RNA) where: Base-Base interactions energy: -385.945 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.003 local terms energy: -149.882894 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -46.129 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: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -538.473369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.473369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.202704 (E_RNA) where: Base-Base interactions energy: -387.610 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.002 local terms energy: -151.591218 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -531.189949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.189949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.620825 (E_RNA) where: Base-Base interactions energy: -380.608 where: short stacking energy: -152.543 Base-Backbone interact. energy: -0.003 local terms energy: -152.301071 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -525.706282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.706282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.832564 (E_RNA) where: Base-Base interactions energy: -388.453 where: short stacking energy: -155.119 Base-Backbone interact. energy: 0.298 local terms energy: -137.677729 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -509.480835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.480835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.883136 (E_RNA) where: Base-Base interactions energy: -360.719 where: short stacking energy: -140.091 Base-Backbone interact. energy: -0.002 local terms energy: -149.162350 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -46.483 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: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -498.628780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.628780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.096821 (E_RNA) where: Base-Base interactions energy: -367.835 where: short stacking energy: -139.457 Base-Backbone interact. energy: -0.005 local terms energy: -131.906431 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -484.657497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.657497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.890926 (E_RNA) where: Base-Base interactions energy: -358.098 where: short stacking energy: -132.483 Base-Backbone interact. energy: -0.009 local terms energy: -126.783293 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -488.034380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.034380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.006850 (E_RNA) where: Base-Base interactions energy: -345.562 where: short stacking energy: -137.934 Base-Backbone interact. energy: -0.024 local terms energy: -143.420726 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -567.427573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.427573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.675377 (E_RNA) where: Base-Base interactions energy: -392.390 where: short stacking energy: -156.208 Base-Backbone interact. energy: -0.001 local terms energy: -175.284183 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -541.502122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.502122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.594329 (E_RNA) where: Base-Base interactions energy: -379.725 where: short stacking energy: -144.168 Base-Backbone interact. energy: -0.020 local terms energy: -161.849209 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -538.354751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.354751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.459948 (E_RNA) where: Base-Base interactions energy: -374.946 where: short stacking energy: -142.163 Base-Backbone interact. energy: -0.009 local terms energy: -163.505050 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -543.343161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.343161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.616138 (E_RNA) where: Base-Base interactions energy: -384.769 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.001 local terms energy: -158.846500 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -518.240465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.240465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.555990 (E_RNA) where: Base-Base interactions energy: -364.232 where: short stacking energy: -139.887 Base-Backbone interact. energy: -0.061 local terms energy: -154.602463 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -499.527838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.527838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.737142 (E_RNA) where: Base-Base interactions energy: -356.666 where: short stacking energy: -134.933 Base-Backbone interact. energy: -0.210 local terms energy: -142.861239 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -40.550 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: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -509.024722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.024722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.302649 (E_RNA) where: Base-Base interactions energy: -366.942 where: short stacking energy: -147.889 Base-Backbone interact. energy: -0.016 local terms energy: -142.793178 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -496.960010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.960010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.893577 (E_RNA) where: Base-Base interactions energy: -351.273 where: short stacking energy: -135.974 Base-Backbone interact. energy: -0.001 local terms energy: -146.619128 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -497.201535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.201535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.530167 (E_RNA) where: Base-Base interactions energy: -356.541 where: short stacking energy: -136.054 Base-Backbone interact. energy: -0.058 local terms energy: -140.930416 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -42.626 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: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -484.289816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.289816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.873525 (E_RNA) where: Base-Base interactions energy: -348.129 where: short stacking energy: -131.517 Base-Backbone interact. energy: -0.010 local terms energy: -136.733990 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -550.739956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.739956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.948455 (E_RNA) where: Base-Base interactions energy: -391.570 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.002 local terms energy: -159.376751 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -48.342 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: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -538.282801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.282801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.642599 (E_RNA) where: Base-Base interactions energy: -378.060 where: short stacking energy: -146.779 Base-Backbone interact. energy: -0.010 local terms energy: -160.572043 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -547.349361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.349361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.534824 (E_RNA) where: Base-Base interactions energy: -381.318 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.001 local terms energy: -166.215577 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -529.642740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.642740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.880548 (E_RNA) where: Base-Base interactions energy: -380.352 where: short stacking energy: -140.848 Base-Backbone interact. energy: -0.031 local terms energy: -149.498397 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -46.954 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: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -517.444846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.444846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.120148 (E_RNA) where: Base-Base interactions energy: -376.967 where: short stacking energy: -143.684 Base-Backbone interact. energy: -0.029 local terms energy: -143.550901 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -502.102791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.102791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.265459 (E_RNA) where: Base-Base interactions energy: -364.131 where: short stacking energy: -135.658 Base-Backbone interact. energy: -0.012 local terms energy: -138.122226 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -505.394914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.394914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.707645 (E_RNA) where: Base-Base interactions energy: -364.250 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.269 local terms energy: -141.479746 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -507.108814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.108814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.394797 (E_RNA) where: Base-Base interactions energy: -375.510 where: short stacking energy: -147.506 Base-Backbone interact. energy: -0.004 local terms energy: -131.880472 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -493.460532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.460532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.788932 (E_RNA) where: Base-Base interactions energy: -363.693 where: short stacking energy: -151.365 Base-Backbone interact. energy: -0.101 local terms energy: -129.995066 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -45.600 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: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -489.328250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.328250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.768593 (E_RNA) where: Base-Base interactions energy: -346.331 where: short stacking energy: -130.280 Base-Backbone interact. energy: -0.054 local terms energy: -144.609041 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -546.886696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.886696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.977180 (E_RNA) where: Base-Base interactions energy: -384.732 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.087 local terms energy: -162.158162 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -542.893421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.893421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.060965 (E_RNA) where: Base-Base interactions energy: -385.929 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.000 local terms energy: -157.131797 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -48.010 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: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -536.443430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.443430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.684446 (E_RNA) where: Base-Base interactions energy: -380.221 where: short stacking energy: -147.932 Base-Backbone interact. energy: -0.001 local terms energy: -156.462673 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -48.277 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: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -540.041645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.041645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.279672 (E_RNA) where: Base-Base interactions energy: -380.189 where: short stacking energy: -147.265 Base-Backbone interact. energy: -0.077 local terms energy: -160.013126 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -48.133 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: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -525.204480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.204480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.532657 (E_RNA) where: Base-Base interactions energy: -369.630 where: short stacking energy: -143.191 Base-Backbone interact. energy: 0.057 local terms energy: -156.210916 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -507.043909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.043909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.972505 (E_RNA) where: Base-Base interactions energy: -358.571 where: short stacking energy: -140.685 Base-Backbone interact. energy: -0.180 local terms energy: -149.221986 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -500.309643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.309643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.627422 (E_RNA) where: Base-Base interactions energy: -358.827 where: short stacking energy: -137.922 Base-Backbone interact. energy: -0.193 local terms energy: -141.608127 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -486.601956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.601956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.686382 (E_RNA) where: Base-Base interactions energy: -357.523 where: short stacking energy: -133.323 Base-Backbone interact. energy: -0.107 local terms energy: -129.056023 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -41.698 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: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -486.634763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.634763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.552564 (E_RNA) where: Base-Base interactions energy: -352.711 where: short stacking energy: -130.491 Base-Backbone interact. energy: -0.020 local terms energy: -135.232391 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -472.897432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.897432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.631142 (E_RNA) where: Base-Base interactions energy: -345.234 where: short stacking energy: -126.972 Base-Backbone interact. energy: -0.020 local terms energy: -128.377176 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -40.200 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: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -550.393610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.393610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.484339 (E_RNA) where: Base-Base interactions energy: -393.292 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.175 local terms energy: -157.017437 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -48.649 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: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -542.314214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.314214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.420115 (E_RNA) where: Base-Base interactions energy: -384.911 where: short stacking energy: -147.926 Base-Backbone interact. energy: -0.010 local terms energy: -157.499272 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -534.844115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.844115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.267260 (E_RNA) where: Base-Base interactions energy: -373.343 where: short stacking energy: -144.957 Base-Backbone interact. energy: -0.028 local terms energy: -161.896425 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -522.387162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.387162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.772165 (E_RNA) where: Base-Base interactions energy: -377.422 where: short stacking energy: -147.976 Base-Backbone interact. energy: -0.318 local terms energy: -146.677792 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -518.181136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.181136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.510409 (E_RNA) where: Base-Base interactions energy: -377.663 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.003 local terms energy: -140.844161 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -507.900837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.900837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.634957 (E_RNA) where: Base-Base interactions energy: -363.198 where: short stacking energy: -144.092 Base-Backbone interact. energy: -0.097 local terms energy: -145.339148 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -508.156252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.156252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.210853 (E_RNA) where: Base-Base interactions energy: -358.495 where: short stacking energy: -142.940 Base-Backbone interact. energy: -0.003 local terms energy: -151.712362 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -496.243858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.243858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.077006 (E_RNA) where: Base-Base interactions energy: -360.530 where: short stacking energy: -135.945 Base-Backbone interact. energy: -0.017 local terms energy: -136.530393 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -42.359 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: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -482.148398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.148398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.202308 (E_RNA) where: Base-Base interactions energy: -354.819 where: short stacking energy: -128.509 Base-Backbone interact. energy: -0.102 local terms energy: -129.950505 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -478.239845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.239845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.726741 (E_RNA) where: Base-Base interactions energy: -342.201 where: short stacking energy: -125.859 Base-Backbone interact. energy: -0.003 local terms energy: -136.522667 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -547.667957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.667957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.971411 (E_RNA) where: Base-Base interactions energy: -397.586 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.001 local terms energy: -150.384381 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -49.272 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: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -543.964714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.964714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.080585 (E_RNA) where: Base-Base interactions energy: -392.596 where: short stacking energy: -152.536 Base-Backbone interact. energy: -0.005 local terms energy: -151.480065 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -547.226919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.226919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.541099 (E_RNA) where: Base-Base interactions energy: -384.434 where: short stacking energy: -146.318 Base-Backbone interact. energy: -0.723 local terms energy: -162.383867 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -50.110 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: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -517.099262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.099262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.858828 (E_RNA) where: Base-Base interactions energy: -369.330 where: short stacking energy: -145.730 Base-Backbone interact. energy: -0.228 local terms energy: -149.945931 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -517.196590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.196590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.680574 (E_RNA) where: Base-Base interactions energy: -370.968 where: short stacking energy: -141.583 Base-Backbone interact. energy: -0.225 local terms energy: -146.487944 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -509.060739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.060739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.354993 (E_RNA) where: Base-Base interactions energy: -363.046 where: short stacking energy: -141.966 Base-Backbone interact. energy: -0.005 local terms energy: -146.303526 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -488.513573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.513573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.680441 (E_RNA) where: Base-Base interactions energy: -345.165 where: short stacking energy: -127.360 Base-Backbone interact. energy: -0.018 local terms energy: -143.497518 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -44.311 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: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -489.481734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.481734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.459507 (E_RNA) where: Base-Base interactions energy: -353.650 where: short stacking energy: -135.036 Base-Backbone interact. energy: -0.576 local terms energy: -136.347801 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -492.286911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.286911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.678280 (E_RNA) where: Base-Base interactions energy: -344.564 where: short stacking energy: -127.860 Base-Backbone interact. energy: -0.020 local terms energy: -148.094511 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -492.393309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.393309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.173071 (E_RNA) where: Base-Base interactions energy: -352.942 where: short stacking energy: -135.015 Base-Backbone interact. energy: -1.156 local terms energy: -139.074690 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -553.226630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.226630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.469654 (E_RNA) where: Base-Base interactions energy: -389.621 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.001 local terms energy: -163.847549 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -548.712798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.712798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.256610 (E_RNA) where: Base-Base interactions energy: -389.082 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.021 local terms energy: -160.154149 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -537.171869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.171869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.499584 (E_RNA) where: Base-Base interactions energy: -383.689 where: short stacking energy: -150.277 Base-Backbone interact. energy: -0.041 local terms energy: -154.237944 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -526.832231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.832231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.587353 (E_RNA) where: Base-Base interactions energy: -372.145 where: short stacking energy: -143.561 Base-Backbone interact. energy: 0.057 local terms energy: -155.498993 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -46.514 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: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -502.256570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.256570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.745310 (E_RNA) where: Base-Base interactions energy: -356.751 where: short stacking energy: -135.304 Base-Backbone interact. energy: -0.296 local terms energy: -145.697968 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -42.172 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: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -511.339827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.339827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.817958 (E_RNA) where: Base-Base interactions energy: -367.225 where: short stacking energy: -144.530 Base-Backbone interact. energy: -0.203 local terms energy: -144.389605 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -508.335638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.335638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.673006 (E_RNA) where: Base-Base interactions energy: -370.056 where: short stacking energy: -146.037 Base-Backbone interact. energy: -0.006 local terms energy: -138.707647 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -486.415527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.415527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.807945 (E_RNA) where: Base-Base interactions energy: -351.166 where: short stacking energy: -134.006 Base-Backbone interact. energy: -0.001 local terms energy: -135.640682 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -488.977559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.977559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.762031 (E_RNA) where: Base-Base interactions energy: -356.233 where: short stacking energy: -137.182 Base-Backbone interact. energy: -0.508 local terms energy: -133.954624 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -506.228992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.228992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.584516 (E_RNA) where: Base-Base interactions energy: -368.009 where: short stacking energy: -142.706 Base-Backbone interact. energy: -0.005 local terms energy: -138.570431 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -46.604 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: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -554.898642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.898642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.244791 (E_RNA) where: Base-Base interactions energy: -390.109 where: short stacking energy: -150.708 Base-Backbone interact. energy: -0.025 local terms energy: -165.110788 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -557.460178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.460178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.745885 (E_RNA) where: Base-Base interactions energy: -389.247 where: short stacking energy: -148.556 Base-Backbone interact. energy: -0.003 local terms energy: -168.495871 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -539.174770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.174770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.486322 (E_RNA) where: Base-Base interactions energy: -386.776 where: short stacking energy: -148.094 Base-Backbone interact. energy: -0.010 local terms energy: -152.700537 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -522.701741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.701741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.228428 (E_RNA) where: Base-Base interactions energy: -377.807 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.057 local terms energy: -145.363947 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -525.512910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.512910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.678604 (E_RNA) where: Base-Base interactions energy: -378.541 where: short stacking energy: -149.538 Base-Backbone interact. energy: -0.003 local terms energy: -147.135247 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -505.342265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.342265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.110855 (E_RNA) where: Base-Base interactions energy: -362.931 where: short stacking energy: -140.244 Base-Backbone interact. energy: -0.630 local terms energy: -142.549218 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -498.089412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.089412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.672134 (E_RNA) where: Base-Base interactions energy: -371.900 where: short stacking energy: -141.369 Base-Backbone interact. energy: -0.049 local terms energy: -126.723076 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -502.766761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.766761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.185731 (E_RNA) where: Base-Base interactions energy: -373.047 where: short stacking energy: -144.533 Base-Backbone interact. energy: 0.783 local terms energy: -131.935958 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -497.378437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.378437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.995504 (E_RNA) where: Base-Base interactions energy: -355.968 where: short stacking energy: -136.589 Base-Backbone interact. energy: -0.593 local terms energy: -141.434236 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -38.959 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: 342 Temperature: 1.350000 Total energy: -479.256581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.256581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.670319 (E_RNA) where: Base-Base interactions energy: -352.201 where: short stacking energy: -129.241 Base-Backbone interact. energy: -0.453 local terms energy: -127.015734 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -42.193 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: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -563.227532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.227532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.278665 (E_RNA) where: Base-Base interactions energy: -394.161 where: short stacking energy: -155.006 Base-Backbone interact. energy: -0.004 local terms energy: -169.113885 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -551.805962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.805962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.941433 (E_RNA) where: Base-Base interactions energy: -394.887 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.004 local terms energy: -157.051188 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -547.653181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.653181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.077758 (E_RNA) where: Base-Base interactions energy: -387.388 where: short stacking energy: -150.697 Base-Backbone interact. energy: -0.003 local terms energy: -160.686259 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -536.835610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.835610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.298634 (E_RNA) where: Base-Base interactions energy: -386.823 where: short stacking energy: -157.314 Base-Backbone interact. energy: -0.003 local terms energy: -150.472912 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -523.079858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.079858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.658266 (E_RNA) where: Base-Base interactions energy: -375.293 where: short stacking energy: -150.203 Base-Backbone interact. energy: -0.133 local terms energy: -148.571457 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -490.931671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.931671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.148371 (E_RNA) where: Base-Base interactions energy: -344.005 where: short stacking energy: -131.022 Base-Backbone interact. energy: -0.444 local terms energy: -147.198700 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -497.562099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.562099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.800828 (E_RNA) where: Base-Base interactions energy: -360.411 where: short stacking energy: -136.882 Base-Backbone interact. energy: -0.001 local terms energy: -137.389150 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -495.574719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.574719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.933803 (E_RNA) where: Base-Base interactions energy: -360.513 where: short stacking energy: -140.348 Base-Backbone interact. energy: -0.002 local terms energy: -135.418838 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -500.053998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.053998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.246123 (E_RNA) where: Base-Base interactions energy: -367.991 where: short stacking energy: -145.543 Base-Backbone interact. energy: -0.599 local terms energy: -134.071209 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.415 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -477.480877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.480877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.799576 (E_RNA) where: Base-Base interactions energy: -360.719 where: short stacking energy: -130.865 Base-Backbone interact. energy: -0.295 local terms energy: -116.786199 where: bonds (distance) C4'-P energy: -10.920 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -39.672 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: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -551.088389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.088389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.310162 (E_RNA) where: Base-Base interactions energy: -385.584 where: short stacking energy: -147.519 Base-Backbone interact. energy: -0.003 local terms energy: -165.723100 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -551.784692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.784692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.887821 (E_RNA) where: Base-Base interactions energy: -395.496 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.001 local terms energy: -157.421052 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -550.860281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.860281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.104286 (E_RNA) where: Base-Base interactions energy: -384.604 where: short stacking energy: -151.646 Base-Backbone interact. energy: 0.174 local terms energy: -166.673750 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -536.261292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.261292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.528853 (E_RNA) where: Base-Base interactions energy: -386.003 where: short stacking energy: -148.218 Base-Backbone interact. energy: -0.006 local terms energy: -150.519824 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -539.203150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.203150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.469434 (E_RNA) where: Base-Base interactions energy: -379.476 where: short stacking energy: -151.767 Base-Backbone interact. energy: -0.239 local terms energy: -160.644541 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -518.694340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.694340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.973431 (E_RNA) where: Base-Base interactions energy: -364.596 where: short stacking energy: -146.497 Base-Backbone interact. energy: -0.003 local terms energy: -154.567826 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -510.073983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.073983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.134545 (E_RNA) where: Base-Base interactions energy: -368.767 where: short stacking energy: -148.095 Base-Backbone interact. energy: -0.001 local terms energy: -141.366202 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -497.405745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.405745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.734404 (E_RNA) where: Base-Base interactions energy: -354.561 where: short stacking energy: -139.593 Base-Backbone interact. energy: -0.001 local terms energy: -143.172050 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -46.943 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: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -476.137923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.137923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.102745 (E_RNA) where: Base-Base interactions energy: -340.976 where: short stacking energy: -126.994 Base-Backbone interact. energy: -0.048 local terms energy: -136.224534 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 0.965 (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: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -474.943950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.943950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.390749 (E_RNA) where: Base-Base interactions energy: -331.386 where: short stacking energy: -131.601 Base-Backbone interact. energy: -0.010 local terms energy: -144.994381 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -557.113642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.113642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.375430 (E_RNA) where: Base-Base interactions energy: -389.265 where: short stacking energy: -154.490 Base-Backbone interact. energy: -0.193 local terms energy: -167.917591 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -545.615033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.615033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.813529 (E_RNA) where: Base-Base interactions energy: -385.083 where: short stacking energy: -147.661 Base-Backbone interact. energy: -0.009 local terms energy: -160.721572 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -540.547559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.547559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.717341 (E_RNA) where: Base-Base interactions energy: -388.376 where: short stacking energy: -146.570 Base-Backbone interact. energy: -0.136 local terms energy: -152.206080 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -529.547833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.547833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.182270 (E_RNA) where: Base-Base interactions energy: -376.314 where: short stacking energy: -149.825 Base-Backbone interact. energy: -0.247 local terms energy: -153.620586 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -45.212 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: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -536.315516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.315516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.766507 (E_RNA) where: Base-Base interactions energy: -386.022 where: short stacking energy: -152.858 Base-Backbone interact. energy: -0.001 local terms energy: -150.744098 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -522.134423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.134423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.271502 (E_RNA) where: Base-Base interactions energy: -375.118 where: short stacking energy: -146.744 Base-Backbone interact. energy: -0.002 local terms energy: -148.070733 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -505.203639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.203639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.814730 (E_RNA) where: Base-Base interactions energy: -364.372 where: short stacking energy: -138.653 Base-Backbone interact. energy: -0.043 local terms energy: -141.400063 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -488.399219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.399219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.484264 (E_RNA) where: Base-Base interactions energy: -359.670 where: short stacking energy: -133.929 Base-Backbone interact. energy: 3.586 local terms energy: -132.400695 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -38.861 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: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -498.246194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.246194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.819497 (E_RNA) where: Base-Base interactions energy: -358.262 where: short stacking energy: -137.819 Base-Backbone interact. energy: -0.043 local terms energy: -140.514410 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -44.009 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: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -461.731991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.731991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.241966 (E_RNA) where: Base-Base interactions energy: -340.889 where: short stacking energy: -127.718 Base-Backbone interact. energy: -0.270 local terms energy: -121.082234 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -548.332983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.332983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.742324 (E_RNA) where: Base-Base interactions energy: -391.105 where: short stacking energy: -151.711 Base-Backbone interact. energy: -0.130 local terms energy: -157.507209 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -549.925758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.925758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.109615 (E_RNA) where: Base-Base interactions energy: -387.565 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.413 local terms energy: -162.131850 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -539.877132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.877132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.726787 (E_RNA) where: Base-Base interactions energy: -379.422 where: short stacking energy: -148.802 Base-Backbone interact. energy: -0.282 local terms energy: -161.022174 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -530.067666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.067666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.238962 (E_RNA) where: Base-Base interactions energy: -384.194 where: short stacking energy: -139.713 Base-Backbone interact. energy: -0.117 local terms energy: -145.928334 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -523.119120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.119120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.684249 (E_RNA) where: Base-Base interactions energy: -361.156 where: short stacking energy: -132.004 Base-Backbone interact. energy: -0.123 local terms energy: -162.405811 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -514.333927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.333927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.619834 (E_RNA) where: Base-Base interactions energy: -373.088 where: short stacking energy: -139.307 Base-Backbone interact. energy: -0.062 local terms energy: -141.469616 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -505.443339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.443339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.662498 (E_RNA) where: Base-Base interactions energy: -362.701 where: short stacking energy: -133.850 Base-Backbone interact. energy: 0.126 local terms energy: -143.087547 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -492.217418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.217418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.434181 (E_RNA) where: Base-Base interactions energy: -354.946 where: short stacking energy: -125.608 Base-Backbone interact. energy: -0.097 local terms energy: -137.418695 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -484.346832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.346832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.204433 (E_RNA) where: Base-Base interactions energy: -341.302 where: short stacking energy: -125.735 Base-Backbone interact. energy: -0.212 local terms energy: -143.690579 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -496.357889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.357889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.956115 (E_RNA) where: Base-Base interactions energy: -357.512 where: short stacking energy: -142.984 Base-Backbone interact. energy: -0.020 local terms energy: -139.423279 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -44.582 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: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -555.214384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.214384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.352406 (E_RNA) where: Base-Base interactions energy: -396.592 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.002 local terms energy: -158.758565 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -545.223291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.223291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.330783 (E_RNA) where: Base-Base interactions energy: -376.790 where: short stacking energy: -141.698 Base-Backbone interact. energy: -0.000 local terms energy: -168.540532 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -537.007442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.007442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.167991 (E_RNA) where: Base-Base interactions energy: -379.600 where: short stacking energy: -145.354 Base-Backbone interact. energy: -0.183 local terms energy: -157.384529 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -536.195895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.195895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.500260 (E_RNA) where: Base-Base interactions energy: -385.933 where: short stacking energy: -150.365 Base-Backbone interact. energy: -0.011 local terms energy: -150.556475 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.443 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: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -521.251646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.251646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.477672 (E_RNA) where: Base-Base interactions energy: -375.756 where: short stacking energy: -149.973 Base-Backbone interact. energy: -0.147 local terms energy: -145.574922 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -43.290 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: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -505.973201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.973201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.229079 (E_RNA) where: Base-Base interactions energy: -360.267 where: short stacking energy: -134.647 Base-Backbone interact. energy: -0.042 local terms energy: -145.920569 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -483.733134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.733134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.318877 (E_RNA) where: Base-Base interactions energy: -345.302 where: short stacking energy: -130.685 Base-Backbone interact. energy: -0.002 local terms energy: -139.014977 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -39.885 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: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -501.684233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.684233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.899156 (E_RNA) where: Base-Base interactions energy: -356.251 where: short stacking energy: -135.092 Base-Backbone interact. energy: -0.006 local terms energy: -145.642103 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -44.216 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: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -485.834827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.834827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.936896 (E_RNA) where: Base-Base interactions energy: -355.215 where: short stacking energy: -137.566 Base-Backbone interact. energy: 0.401 local terms energy: -131.122635 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -44.250 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: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -500.396510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.396510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.099741 (E_RNA) where: Base-Base interactions energy: -368.208 where: short stacking energy: -130.677 Base-Backbone interact. energy: -0.297 local terms energy: -132.594793 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -563.146923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.146923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.382237 (E_RNA) where: Base-Base interactions energy: -398.792 where: short stacking energy: -159.999 Base-Backbone interact. energy: -0.122 local terms energy: -164.468140 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -49.979 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: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -534.901062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.901062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.349350 (E_RNA) where: Base-Base interactions energy: -380.871 where: short stacking energy: -151.822 Base-Backbone interact. energy: -0.102 local terms energy: -154.376364 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -46.423 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: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -536.017757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.017757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.343310 (E_RNA) where: Base-Base interactions energy: -373.836 where: short stacking energy: -145.631 Base-Backbone interact. energy: -0.000 local terms energy: -163.581268 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -531.879156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.879156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.922158 (E_RNA) where: Base-Base interactions energy: -377.022 where: short stacking energy: -148.615 Base-Backbone interact. energy: -0.693 local terms energy: -154.951520 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -542.851119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.851119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.202273 (E_RNA) where: Base-Base interactions energy: -383.038 where: short stacking energy: -143.708 Base-Backbone interact. energy: -0.163 local terms energy: -160.900377 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -509.875933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.875933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.512963 (E_RNA) where: Base-Base interactions energy: -367.129 where: short stacking energy: -141.054 Base-Backbone interact. energy: -0.053 local terms energy: -143.330928 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -44.365 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: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -504.041677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.041677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.240914 (E_RNA) where: Base-Base interactions energy: -368.602 where: short stacking energy: -147.222 Base-Backbone interact. energy: -0.149 local terms energy: -135.490026 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -490.422038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.422038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.478407 (E_RNA) where: Base-Base interactions energy: -341.566 where: short stacking energy: -134.514 Base-Backbone interact. energy: -0.025 local terms energy: -150.724116 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -483.555637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.555637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.283716 (E_RNA) where: Base-Base interactions energy: -350.072 where: short stacking energy: -133.953 Base-Backbone interact. energy: -0.007 local terms energy: -134.205363 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -493.962207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.962207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.428650 (E_RNA) where: Base-Base interactions energy: -358.679 where: short stacking energy: -141.208 Base-Backbone interact. energy: -0.044 local terms energy: -135.706265 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -42.920 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: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -555.406612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.406612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.626434 (E_RNA) where: Base-Base interactions energy: -396.746 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.243 local terms energy: -158.637631 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -542.403439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.403439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.602143 (E_RNA) where: Base-Base interactions energy: -388.565 where: short stacking energy: -152.745 Base-Backbone interact. energy: -0.013 local terms energy: -154.024119 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -536.277480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.277480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.031067 (E_RNA) where: Base-Base interactions energy: -381.064 where: short stacking energy: -150.997 Base-Backbone interact. energy: -0.002 local terms energy: -155.965542 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -533.650404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.650404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.942911 (E_RNA) where: Base-Base interactions energy: -377.574 where: short stacking energy: -144.294 Base-Backbone interact. energy: -0.000 local terms energy: -156.689463 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.293 (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: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -527.057731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.057731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.238265 (E_RNA) where: Base-Base interactions energy: -372.769 where: short stacking energy: -142.954 Base-Backbone interact. energy: -0.018 local terms energy: -154.450916 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -507.693783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.693783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.029136 (E_RNA) where: Base-Base interactions energy: -362.135 where: short stacking energy: -136.797 Base-Backbone interact. energy: 2.063 local terms energy: -147.957185 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -47.812 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: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -512.465309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.465309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.399666 (E_RNA) where: Base-Base interactions energy: -369.071 where: short stacking energy: -143.825 Base-Backbone interact. energy: -0.002 local terms energy: -144.327395 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -501.251730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.251730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.818593 (E_RNA) where: Base-Base interactions energy: -365.488 where: short stacking energy: -139.085 Base-Backbone interact. energy: -0.006 local terms energy: -136.530993 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -489.801934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.801934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.026994 (E_RNA) where: Base-Base interactions energy: -351.783 where: short stacking energy: -138.372 Base-Backbone interact. energy: -0.007 local terms energy: -138.610548 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -504.009031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.009031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.700196 (E_RNA) where: Base-Base interactions energy: -368.914 where: short stacking energy: -142.286 Base-Backbone interact. energy: -0.001 local terms energy: -135.785183 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -550.886050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.886050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.152250 (E_RNA) where: Base-Base interactions energy: -401.352 where: short stacking energy: -151.978 Base-Backbone interact. energy: -0.067 local terms energy: -149.734039 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -46.019 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: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -543.655348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.655348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.731588 (E_RNA) where: Base-Base interactions energy: -389.651 where: short stacking energy: -150.984 Base-Backbone interact. energy: -0.001 local terms energy: -154.852172 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -527.738352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.738352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.425224 (E_RNA) where: Base-Base interactions energy: -383.241 where: short stacking energy: -149.068 Base-Backbone interact. energy: 0.666 local terms energy: -145.850949 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -46.232 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: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -525.057868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.057868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.587516 (E_RNA) where: Base-Base interactions energy: -384.506 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.001 local terms energy: -142.017642 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -529.723991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.723991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.935660 (E_RNA) where: Base-Base interactions energy: -375.947 where: short stacking energy: -148.485 Base-Backbone interact. energy: -0.002 local terms energy: -153.986469 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -519.262620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.262620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.726317 (E_RNA) where: Base-Base interactions energy: -369.962 where: short stacking energy: -150.278 Base-Backbone interact. energy: -0.244 local terms energy: -149.520546 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -46.066 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: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -510.915463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.915463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.257308 (E_RNA) where: Base-Base interactions energy: -366.188 where: short stacking energy: -144.593 Base-Backbone interact. energy: -0.001 local terms energy: -145.340926 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -477.693587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.693587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.044755 (E_RNA) where: Base-Base interactions energy: -364.460 where: short stacking energy: -142.694 Base-Backbone interact. energy: -0.009 local terms energy: -113.575768 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -40.434 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: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -503.330220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.330220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.002592 (E_RNA) where: Base-Base interactions energy: -368.460 where: short stacking energy: -142.859 Base-Backbone interact. energy: -0.266 local terms energy: -135.276406 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -46.698 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: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -466.123443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.123443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.153106 (E_RNA) where: Base-Base interactions energy: -328.724 where: short stacking energy: -123.486 Base-Backbone interact. energy: -0.004 local terms energy: -139.429491 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -545.294560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.294560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.603487 (E_RNA) where: Base-Base interactions energy: -395.524 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.003 local terms energy: -150.076783 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -547.925732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.925732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.104654 (E_RNA) where: Base-Base interactions energy: -390.178 where: short stacking energy: -146.431 Base-Backbone interact. energy: -0.004 local terms energy: -158.146696 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -550.591858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.591858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.880649 (E_RNA) where: Base-Base interactions energy: -388.767 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.058 local terms energy: -162.055423 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -543.849862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.849862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.969241 (E_RNA) where: Base-Base interactions energy: -383.617 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.295 local terms energy: -160.057148 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -47.412 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: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -514.880898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.880898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.034171 (E_RNA) where: Base-Base interactions energy: -373.259 where: short stacking energy: -139.932 Base-Backbone interact. energy: -0.035 local terms energy: -142.149017 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -518.035324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.035324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.260048 (E_RNA) where: Base-Base interactions energy: -371.531 where: short stacking energy: -147.406 Base-Backbone interact. energy: -0.011 local terms energy: -146.718220 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -509.336758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.336758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.961629 (E_RNA) where: Base-Base interactions energy: -371.123 where: short stacking energy: -139.512 Base-Backbone interact. energy: -0.156 local terms energy: -140.357925 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -492.152779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.152779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.771164 (E_RNA) where: Base-Base interactions energy: -357.419 where: short stacking energy: -141.417 Base-Backbone interact. energy: -0.002 local terms energy: -135.375195 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.618 (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: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -500.722000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.722000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.866224 (E_RNA) where: Base-Base interactions energy: -365.468 where: short stacking energy: -138.367 Base-Backbone interact. energy: -0.178 local terms energy: -135.220457 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -483.150405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.150405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.346936 (E_RNA) where: Base-Base interactions energy: -352.315 where: short stacking energy: -136.425 Base-Backbone interact. energy: -0.007 local terms energy: -131.024804 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -44.711 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: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -553.184931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.184931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.335687 (E_RNA) where: Base-Base interactions energy: -391.571 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.044 local terms energy: -163.114079 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -550.845702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.845702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.345114 (E_RNA) where: Base-Base interactions energy: -395.840 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.002 local terms energy: -155.502534 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -49.169 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: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -536.908428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.908428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.256396 (E_RNA) where: Base-Base interactions energy: -389.991 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.407 local terms energy: -146.857733 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -536.431601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.431601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.546593 (E_RNA) where: Base-Base interactions energy: -377.813 where: short stacking energy: -152.541 Base-Backbone interact. energy: -0.000 local terms energy: -159.249350 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -518.501275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.501275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.814436 (E_RNA) where: Base-Base interactions energy: -377.614 where: short stacking energy: -145.574 Base-Backbone interact. energy: -0.021 local terms energy: -141.263482 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -506.476614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.476614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.112187 (E_RNA) where: Base-Base interactions energy: -363.927 where: short stacking energy: -148.311 Base-Backbone interact. energy: 0.130 local terms energy: -143.315013 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -43.560 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: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -511.328935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.328935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.768693 (E_RNA) where: Base-Base interactions energy: -376.701 where: short stacking energy: -155.916 Base-Backbone interact. energy: -0.003 local terms energy: -135.065500 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -503.166063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.166063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.376453 (E_RNA) where: Base-Base interactions energy: -369.050 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.211 local terms energy: -134.114964 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -496.880149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.880149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.577586 (E_RNA) where: Base-Base interactions energy: -351.558 where: short stacking energy: -139.576 Base-Backbone interact. energy: -0.122 local terms energy: -145.897447 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -47.140 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: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -483.535876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.535876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.498889 (E_RNA) where: Base-Base interactions energy: -350.041 where: short stacking energy: -131.953 Base-Backbone interact. energy: -0.279 local terms energy: -134.179129 where: bonds (distance) C4'-P energy: -8.470 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -555.975791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.975791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.093972 (E_RNA) where: Base-Base interactions energy: -400.697 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.194 local terms energy: -155.676685 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -552.338165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.338165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.431613 (E_RNA) where: Base-Base interactions energy: -387.735 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.402 local terms energy: -164.294897 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -45.827 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: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -538.868431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.868431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.063324 (E_RNA) where: Base-Base interactions energy: -390.980 where: short stacking energy: -149.039 Base-Backbone interact. energy: -0.002 local terms energy: -148.081070 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -542.720408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.720408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.819954 (E_RNA) where: Base-Base interactions energy: -382.200 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.011 local terms energy: -160.609119 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -524.348520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.348520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.153510 (E_RNA) where: Base-Base interactions energy: -374.881 where: short stacking energy: -144.944 Base-Backbone interact. energy: -0.096 local terms energy: -150.176832 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -523.648185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.648185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.915970 (E_RNA) where: Base-Base interactions energy: -376.322 where: short stacking energy: -145.785 Base-Backbone interact. energy: -0.010 local terms energy: -147.583066 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -505.372364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.372364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.605282 (E_RNA) where: Base-Base interactions energy: -361.764 where: short stacking energy: -135.108 Base-Backbone interact. energy: -0.257 local terms energy: -143.584886 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -41.977 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: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -500.497796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.497796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.919910 (E_RNA) where: Base-Base interactions energy: -355.795 where: short stacking energy: -135.712 Base-Backbone interact. energy: -0.012 local terms energy: -145.112658 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -493.696501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.696501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.515908 (E_RNA) where: Base-Base interactions energy: -359.885 where: short stacking energy: -138.518 Base-Backbone interact. energy: -0.034 local terms energy: -134.597125 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -469.079230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.079230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.597516 (E_RNA) where: Base-Base interactions energy: -352.877 where: short stacking energy: -133.012 Base-Backbone interact. energy: -0.018 local terms energy: -116.703285 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -42.967 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: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -551.626433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.626433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.799228 (E_RNA) where: Base-Base interactions energy: -385.847 where: short stacking energy: -149.626 Base-Backbone interact. energy: -0.239 local terms energy: -166.025969 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -553.161967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.161967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.585046 (E_RNA) where: Base-Base interactions energy: -391.712 where: short stacking energy: -153.333 Base-Backbone interact. energy: -0.007 local terms energy: -161.866115 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -50.850 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: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -546.812880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.812880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.343514 (E_RNA) where: Base-Base interactions energy: -377.573 where: short stacking energy: -148.460 Base-Backbone interact. energy: -0.003 local terms energy: -169.768140 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -543.371933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.371933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.745727 (E_RNA) where: Base-Base interactions energy: -390.911 where: short stacking energy: -152.824 Base-Backbone interact. energy: -0.050 local terms energy: -152.784578 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -524.956973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.956973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.356288 (E_RNA) where: Base-Base interactions energy: -370.842 where: short stacking energy: -140.463 Base-Backbone interact. energy: -0.068 local terms energy: -154.446568 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -44.335 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: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -508.500307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.500307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.789436 (E_RNA) where: Base-Base interactions energy: -360.631 where: short stacking energy: -136.932 Base-Backbone interact. energy: -0.218 local terms energy: -147.939667 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -43.118 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: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -498.488859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.488859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.900078 (E_RNA) where: Base-Base interactions energy: -352.776 where: short stacking energy: -136.941 Base-Backbone interact. energy: -0.001 local terms energy: -146.122608 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -47.420 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: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -512.633955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.633955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.375840 (E_RNA) where: Base-Base interactions energy: -366.907 where: short stacking energy: -143.052 Base-Backbone interact. energy: -0.299 local terms energy: -147.651045 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -484.856439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.856439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.099389 (E_RNA) where: Base-Base interactions energy: -350.540 where: short stacking energy: -133.982 Base-Backbone interact. energy: -0.005 local terms energy: -134.553953 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -469.536218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.536218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.261183 (E_RNA) where: Base-Base interactions energy: -346.974 where: short stacking energy: -131.915 Base-Backbone interact. energy: -0.079 local terms energy: -123.208177 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -554.480847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.480847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.797695 (E_RNA) where: Base-Base interactions energy: -387.555 where: short stacking energy: -158.774 Base-Backbone interact. energy: -0.341 local terms energy: -166.901067 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -549.240386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.240386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.446191 (E_RNA) where: Base-Base interactions energy: -387.272 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.021 local terms energy: -162.154048 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -49.222 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: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -540.475358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.475358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.754830 (E_RNA) where: Base-Base interactions energy: -392.023 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.052 local terms energy: -148.679264 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -525.624139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.624139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.816226 (E_RNA) where: Base-Base interactions energy: -374.850 where: short stacking energy: -144.474 Base-Backbone interact. energy: -0.135 local terms energy: -150.831778 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -43.170 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: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -527.819059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.819059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.641740 (E_RNA) where: Base-Base interactions energy: -373.448 where: short stacking energy: -146.370 Base-Backbone interact. energy: -0.013 local terms energy: -155.181028 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -501.774675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.774675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.991460 (E_RNA) where: Base-Base interactions energy: -351.364 where: short stacking energy: -130.281 Base-Backbone interact. energy: -0.007 local terms energy: -150.620122 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -43.259 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: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -505.853056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.853056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.150808 (E_RNA) where: Base-Base interactions energy: -357.450 where: short stacking energy: -130.640 Base-Backbone interact. energy: -0.020 local terms energy: -148.681193 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -489.810699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.810699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.137437 (E_RNA) where: Base-Base interactions energy: -357.473 where: short stacking energy: -127.869 Base-Backbone interact. energy: 1.147 local terms energy: -133.810880 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -48.430 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: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -497.168778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.168778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.306233 (E_RNA) where: Base-Base interactions energy: -362.130 where: short stacking energy: -140.134 Base-Backbone interact. energy: 0.305 local terms energy: -135.480994 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -44.418 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: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -483.045108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.045108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.952805 (E_RNA) where: Base-Base interactions energy: -337.049 where: short stacking energy: -122.191 Base-Backbone interact. energy: -0.139 local terms energy: -146.924332 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -554.788884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.788884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.126015 (E_RNA) where: Base-Base interactions energy: -393.995 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.050 local terms energy: -161.080805 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -537.258787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.258787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.564390 (E_RNA) where: Base-Base interactions energy: -381.756 where: short stacking energy: -145.072 Base-Backbone interact. energy: -0.009 local terms energy: -155.799676 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -533.142990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.142990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.277566 (E_RNA) where: Base-Base interactions energy: -382.374 where: short stacking energy: -144.703 Base-Backbone interact. energy: -0.126 local terms energy: -150.777622 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -540.263922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.263922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.695660 (E_RNA) where: Base-Base interactions energy: -386.779 where: short stacking energy: -149.985 Base-Backbone interact. energy: -0.011 local terms energy: -153.904777 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -507.695693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.695693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.917993 (E_RNA) where: Base-Base interactions energy: -365.050 where: short stacking energy: -138.029 Base-Backbone interact. energy: -0.050 local terms energy: -142.817944 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -43.216 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: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -514.652055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.652055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.075602 (E_RNA) where: Base-Base interactions energy: -368.430 where: short stacking energy: -142.084 Base-Backbone interact. energy: -0.155 local terms energy: -146.491324 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -45.901 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: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -502.277650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.277650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.484609 (E_RNA) where: Base-Base interactions energy: -367.877 where: short stacking energy: -134.039 Base-Backbone interact. energy: -0.056 local terms energy: -134.550923 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -489.333574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.333574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.898575 (E_RNA) where: Base-Base interactions energy: -345.169 where: short stacking energy: -130.884 Base-Backbone interact. energy: -0.022 local terms energy: -144.708016 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -44.525 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: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -504.591661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.591661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.966239 (E_RNA) where: Base-Base interactions energy: -372.343 where: short stacking energy: -140.398 Base-Backbone interact. energy: -0.147 local terms energy: -132.476500 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -48.570 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: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -488.902668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.902668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.062125 (E_RNA) where: Base-Base interactions energy: -353.048 where: short stacking energy: -124.138 Base-Backbone interact. energy: -0.028 local terms energy: -136.569461 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -560.304338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.304338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.431290 (E_RNA) where: Base-Base interactions energy: -400.797 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.242 local terms energy: -159.391773 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -46.875 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: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -543.899032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.899032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.370486 (E_RNA) where: Base-Base interactions energy: -378.780 where: short stacking energy: -150.295 Base-Backbone interact. energy: -0.008 local terms energy: -165.773256 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.471 (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: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -548.289670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.289670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.617207 (E_RNA) where: Base-Base interactions energy: -397.093 where: short stacking energy: -153.617 Base-Backbone interact. energy: -0.012 local terms energy: -151.511935 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.275 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: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -523.754024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.754024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.953050 (E_RNA) where: Base-Base interactions energy: -364.899 where: short stacking energy: -136.276 Base-Backbone interact. energy: -0.009 local terms energy: -159.045653 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -516.764442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.764442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.455773 (E_RNA) where: Base-Base interactions energy: -370.111 where: short stacking energy: -140.726 Base-Backbone interact. energy: -0.001 local terms energy: -147.344227 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -514.761911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.761911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.142848 (E_RNA) where: Base-Base interactions energy: -377.326 where: short stacking energy: -145.918 Base-Backbone interact. energy: -0.002 local terms energy: -137.813934 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -512.952297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.952297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.485245 (E_RNA) where: Base-Base interactions energy: -358.165 where: short stacking energy: -139.572 Base-Backbone interact. energy: -0.007 local terms energy: -155.313556 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -511.090896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.090896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.246323 (E_RNA) where: Base-Base interactions energy: -363.055 where: short stacking energy: -144.804 Base-Backbone interact. energy: -0.007 local terms energy: -148.184596 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -488.312678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.312678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.649886 (E_RNA) where: Base-Base interactions energy: -362.569 where: short stacking energy: -139.472 Base-Backbone interact. energy: -0.003 local terms energy: -126.421771 where: bonds (distance) C4'-P energy: -10.917 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -473.452354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.452354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.819380 (E_RNA) where: Base-Base interactions energy: -338.322 where: short stacking energy: -127.283 Base-Backbone interact. energy: 0.180 local terms energy: -135.678038 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -41.276 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: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -556.339075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.339075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.739773 (E_RNA) where: Base-Base interactions energy: -384.868 where: short stacking energy: -154.569 Base-Backbone interact. energy: -0.008 local terms energy: -173.138839 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -540.792297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.792297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.048957 (E_RNA) where: Base-Base interactions energy: -382.933 where: short stacking energy: -149.936 Base-Backbone interact. energy: -0.001 local terms energy: -158.115214 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -46.035 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: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -534.196181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.196181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.570457 (E_RNA) where: Base-Base interactions energy: -382.374 where: short stacking energy: -147.233 Base-Backbone interact. energy: -0.018 local terms energy: -152.178825 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -45.000 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: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -535.820817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.820817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.078637 (E_RNA) where: Base-Base interactions energy: -381.954 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.002 local terms energy: -154.122598 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -517.233190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.233190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.102775 (E_RNA) where: Base-Base interactions energy: -364.976 where: short stacking energy: -137.755 Base-Backbone interact. energy: -0.045 local terms energy: -153.081934 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -534.630262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.630262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.301008 (E_RNA) where: Base-Base interactions energy: -378.498 where: short stacking energy: -148.687 Base-Backbone interact. energy: -0.000 local terms energy: -156.803104 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -48.572 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -522.270748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.270748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.513107 (E_RNA) where: Base-Base interactions energy: -367.826 where: short stacking energy: -148.220 Base-Backbone interact. energy: -0.010 local terms energy: -154.677134 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -507.919790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.919790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.091119 (E_RNA) where: Base-Base interactions energy: -358.760 where: short stacking energy: -132.361 Base-Backbone interact. energy: -0.089 local terms energy: -149.242510 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -49.127 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: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -492.591462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.591462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.985419 (E_RNA) where: Base-Base interactions energy: -356.584 where: short stacking energy: -141.328 Base-Backbone interact. energy: 0.225 local terms energy: -136.626553 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -474.581105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.581105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.384981 (E_RNA) where: Base-Base interactions energy: -345.947 where: short stacking energy: -136.810 Base-Backbone interact. energy: -0.323 local terms energy: -129.697035 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -43.803 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -559.807550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.807550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.120818 (E_RNA) where: Base-Base interactions energy: -391.750 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.056 local terms energy: -168.315285 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -544.362609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.362609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.450969 (E_RNA) where: Base-Base interactions energy: -384.718 where: short stacking energy: -151.527 Base-Backbone interact. energy: -0.001 local terms energy: -159.732149 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -534.491640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.491640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.720629 (E_RNA) where: Base-Base interactions energy: -379.207 where: short stacking energy: -146.940 Base-Backbone interact. energy: -0.001 local terms energy: -157.471858 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.960 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -526.021782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.021782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.211279 (E_RNA) where: Base-Base interactions energy: -375.001 where: short stacking energy: -145.076 Base-Backbone interact. energy: -0.156 local terms energy: -151.053990 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -47.495 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: 359 Temperature: 1.100000 Total energy: -532.676470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.676470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.900510 (E_RNA) where: Base-Base interactions energy: -384.792 where: short stacking energy: -146.782 Base-Backbone interact. energy: -0.044 local terms energy: -148.064718 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -518.749507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.749507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.085175 (E_RNA) where: Base-Base interactions energy: -381.548 where: short stacking energy: -150.399 Base-Backbone interact. energy: -0.042 local terms energy: -137.494839 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -515.652620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.652620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.248001 (E_RNA) where: Base-Base interactions energy: -375.889 where: short stacking energy: -146.549 Base-Backbone interact. energy: -0.334 local terms energy: -140.764839 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -493.052092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.052092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.638543 (E_RNA) where: Base-Base interactions energy: -357.651 where: short stacking energy: -136.806 Base-Backbone interact. energy: -0.003 local terms energy: -135.984755 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -499.959319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.959319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.652490 (E_RNA) where: Base-Base interactions energy: -369.964 where: short stacking energy: -149.360 Base-Backbone interact. energy: -0.632 local terms energy: -130.055988 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -43.018 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: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -478.809316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.809316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.181734 (E_RNA) where: Base-Base interactions energy: -346.742 where: short stacking energy: -136.355 Base-Backbone interact. energy: -0.004 local terms energy: -132.435535 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -544.838018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.838018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.343489 (E_RNA) where: Base-Base interactions energy: -386.027 where: short stacking energy: -154.073 Base-Backbone interact. energy: -0.001 local terms energy: -159.315631 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -48.416 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: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -547.637050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.637050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.774821 (E_RNA) where: Base-Base interactions energy: -391.165 where: short stacking energy: -153.187 Base-Backbone interact. energy: 0.097 local terms energy: -156.919953 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -545.091771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.091771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.397986 (E_RNA) where: Base-Base interactions energy: -375.235 where: short stacking energy: -147.163 Base-Backbone interact. energy: -0.295 local terms energy: -169.867307 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -527.664219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.664219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.806023 (E_RNA) where: Base-Base interactions energy: -379.305 where: short stacking energy: -144.769 Base-Backbone interact. energy: -0.005 local terms energy: -148.495582 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -527.344810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.344810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.505802 (E_RNA) where: Base-Base interactions energy: -375.564 where: short stacking energy: -147.617 Base-Backbone interact. energy: -0.078 local terms energy: -152.978737 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -517.280866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.280866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.736418 (E_RNA) where: Base-Base interactions energy: -371.828 where: short stacking energy: -146.673 Base-Backbone interact. energy: -0.001 local terms energy: -145.907027 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -49.092 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: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -493.213385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.213385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.059631 (E_RNA) where: Base-Base interactions energy: -362.667 where: short stacking energy: -140.505 Base-Backbone interact. energy: -0.003 local terms energy: -131.390253 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -498.862173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.862173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.198551 (E_RNA) where: Base-Base interactions energy: -360.121 where: short stacking energy: -132.332 Base-Backbone interact. energy: -0.068 local terms energy: -139.008623 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -493.088692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.088692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.430059 (E_RNA) where: Base-Base interactions energy: -351.883 where: short stacking energy: -131.760 Base-Backbone interact. energy: -0.000 local terms energy: -141.546500 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -45.543 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: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -480.495898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.495898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.456146 (E_RNA) where: Base-Base interactions energy: -337.634 where: short stacking energy: -122.050 Base-Backbone interact. energy: -0.005 local terms energy: -143.817791 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -43.479 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: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -544.044716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.044716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.296866 (E_RNA) where: Base-Base interactions energy: -383.222 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.002 local terms energy: -162.480074 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -545.739751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.739751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.953934 (E_RNA) where: Base-Base interactions energy: -396.499 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.006 local terms energy: -149.449850 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -49.572 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: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -546.322756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.322756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.660253 (E_RNA) where: Base-Base interactions energy: -386.531 where: short stacking energy: -149.957 Base-Backbone interact. energy: -0.073 local terms energy: -160.055904 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -532.654730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.654730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.948600 (E_RNA) where: Base-Base interactions energy: -379.440 where: short stacking energy: -145.657 Base-Backbone interact. energy: -0.006 local terms energy: -153.502592 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -524.116162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.116162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.383947 (E_RNA) where: Base-Base interactions energy: -376.200 where: short stacking energy: -145.544 Base-Backbone interact. energy: 2.340 local terms energy: -150.523534 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -493.549244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.549244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.030808 (E_RNA) where: Base-Base interactions energy: -354.378 where: short stacking energy: -133.163 Base-Backbone interact. energy: -0.005 local terms energy: -139.648239 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -41.372 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: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -518.623860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.623860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.915891 (E_RNA) where: Base-Base interactions energy: -369.762 where: short stacking energy: -141.049 Base-Backbone interact. energy: -0.006 local terms energy: -149.148076 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -46.021 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: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -503.208219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.208219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.444224 (E_RNA) where: Base-Base interactions energy: -367.527 where: short stacking energy: -136.981 Base-Backbone interact. energy: -0.004 local terms energy: -135.913238 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -489.003694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.003694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.410393 (E_RNA) where: Base-Base interactions energy: -352.901 where: short stacking energy: -131.822 Base-Backbone interact. energy: -0.159 local terms energy: -136.658914 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -478.737965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.737965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.016471 (E_RNA) where: Base-Base interactions energy: -338.423 where: short stacking energy: -123.741 Base-Backbone interact. energy: -0.001 local terms energy: -140.592910 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -43.292 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: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -555.323151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.323151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.556922 (E_RNA) where: Base-Base interactions energy: -393.317 where: short stacking energy: -153.399 Base-Backbone interact. energy: -0.004 local terms energy: -162.236152 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -49.033 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: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -543.369761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.369761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.647025 (E_RNA) where: Base-Base interactions energy: -389.400 where: short stacking energy: -153.681 Base-Backbone interact. energy: -0.012 local terms energy: -154.234149 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -46.947 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: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -536.812852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.812852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.956211 (E_RNA) where: Base-Base interactions energy: -381.851 where: short stacking energy: -149.172 Base-Backbone interact. energy: -0.741 local terms energy: -154.363434 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -526.960090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.960090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.080898 (E_RNA) where: Base-Base interactions energy: -381.166 where: short stacking energy: -143.725 Base-Backbone interact. energy: -0.080 local terms energy: -147.454748 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -528.351405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.351405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.938695 (E_RNA) where: Base-Base interactions energy: -373.935 where: short stacking energy: -145.680 Base-Backbone interact. energy: -0.040 local terms energy: -155.433330 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -498.483860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.483860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.916176 (E_RNA) where: Base-Base interactions energy: -362.962 where: short stacking energy: -135.110 Base-Backbone interact. energy: -0.056 local terms energy: -136.001678 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -500.035620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.035620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.231712 (E_RNA) where: Base-Base interactions energy: -357.648 where: short stacking energy: -135.186 Base-Backbone interact. energy: -0.006 local terms energy: -142.577813 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -509.963239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.963239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.421864 (E_RNA) where: Base-Base interactions energy: -365.106 where: short stacking energy: -139.900 Base-Backbone interact. energy: -0.005 local terms energy: -145.311015 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -489.679456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.679456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.303703 (E_RNA) where: Base-Base interactions energy: -352.131 where: short stacking energy: -139.277 Base-Backbone interact. energy: -0.497 local terms energy: -137.675970 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -490.792018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.792018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.489292 (E_RNA) where: Base-Base interactions energy: -358.107 where: short stacking energy: -144.233 Base-Backbone interact. energy: -0.330 local terms energy: -133.052101 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -44.517 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: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -552.728680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.728680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.589989 (E_RNA) where: Base-Base interactions energy: -387.914 where: short stacking energy: -152.849 Base-Backbone interact. energy: -0.240 local terms energy: -165.436463 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -545.562869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.562869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.795196 (E_RNA) where: Base-Base interactions energy: -384.877 where: short stacking energy: -149.577 Base-Backbone interact. energy: -0.290 local terms energy: -160.628768 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -534.067982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.067982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.218820 (E_RNA) where: Base-Base interactions energy: -384.220 where: short stacking energy: -149.439 Base-Backbone interact. energy: -0.046 local terms energy: -149.953473 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -526.557298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.557298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.868584 (E_RNA) where: Base-Base interactions energy: -372.063 where: short stacking energy: -140.992 Base-Backbone interact. energy: -0.575 local terms energy: -154.229988 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -524.346649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.346649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.193752 (E_RNA) where: Base-Base interactions energy: -366.645 where: short stacking energy: -145.557 Base-Backbone interact. energy: -0.156 local terms energy: -158.393119 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -514.330322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.330322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.809460 (E_RNA) where: Base-Base interactions energy: -373.747 where: short stacking energy: -141.440 Base-Backbone interact. energy: -0.002 local terms energy: -141.060282 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -485.892926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.892926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.321046 (E_RNA) where: Base-Base interactions energy: -359.109 where: short stacking energy: -129.424 Base-Backbone interact. energy: -0.775 local terms energy: -126.436707 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -504.249077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.249077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.757579 (E_RNA) where: Base-Base interactions energy: -362.495 where: short stacking energy: -142.749 Base-Backbone interact. energy: -0.240 local terms energy: -142.022483 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -476.648096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.648096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.281578 (E_RNA) where: Base-Base interactions energy: -342.155 where: short stacking energy: -130.825 Base-Backbone interact. energy: -0.004 local terms energy: -135.122164 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -41.339 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: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -493.045368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.045368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.749360 (E_RNA) where: Base-Base interactions energy: -355.003 where: short stacking energy: -139.094 Base-Backbone interact. energy: -0.005 local terms energy: -138.741276 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -557.834740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.834740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.931497 (E_RNA) where: Base-Base interactions energy: -401.293 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.005 local terms energy: -156.633362 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -543.500881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.500881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.639926 (E_RNA) where: Base-Base interactions energy: -383.247 where: short stacking energy: -148.779 Base-Backbone interact. energy: -0.043 local terms energy: -160.349131 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -47.995 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: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -532.821108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.821108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.099593 (E_RNA) where: Base-Base interactions energy: -385.075 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.002 local terms energy: -148.021948 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -532.559934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.559934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.002867 (E_RNA) where: Base-Base interactions energy: -377.396 where: short stacking energy: -146.032 Base-Backbone interact. energy: -0.002 local terms energy: -155.604595 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -47.639 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: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -524.272476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.272476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.799323 (E_RNA) where: Base-Base interactions energy: -379.617 where: short stacking energy: -145.147 Base-Backbone interact. energy: -0.002 local terms energy: -145.866432 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -520.348561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.348561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.640924 (E_RNA) where: Base-Base interactions energy: -372.885 where: short stacking energy: -144.879 Base-Backbone interact. energy: -0.588 local terms energy: -147.168463 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -513.965148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.965148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.830773 (E_RNA) where: Base-Base interactions energy: -363.639 where: short stacking energy: -142.460 Base-Backbone interact. energy: -0.000 local terms energy: -151.191054 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -47.584 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: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -485.116749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.116749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.736383 (E_RNA) where: Base-Base interactions energy: -349.251 where: short stacking energy: -132.651 Base-Backbone interact. energy: -0.004 local terms energy: -136.481022 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -498.122496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.122496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.668344 (E_RNA) where: Base-Base interactions energy: -360.769 where: short stacking energy: -140.026 Base-Backbone interact. energy: -0.085 local terms energy: -137.814343 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -45.650 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: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -467.829122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.829122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.230642 (E_RNA) where: Base-Base interactions energy: -345.761 where: short stacking energy: -133.562 Base-Backbone interact. energy: -0.035 local terms energy: -122.434230 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -41.796 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: 365 Temperature: 0.900000 Total energy: -562.011662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.011662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.227576 (E_RNA) where: Base-Base interactions energy: -398.031 where: short stacking energy: -154.585 Base-Backbone interact. energy: -0.002 local terms energy: -164.194968 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -530.413952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.413952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.752758 (E_RNA) where: Base-Base interactions energy: -382.994 where: short stacking energy: -147.740 Base-Backbone interact. energy: -0.128 local terms energy: -147.630856 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -43.819 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: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -538.478229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.478229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.623464 (E_RNA) where: Base-Base interactions energy: -383.215 where: short stacking energy: -141.170 Base-Backbone interact. energy: -0.011 local terms energy: -155.397403 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -534.854910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.854910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.991152 (E_RNA) where: Base-Base interactions energy: -372.154 where: short stacking energy: -153.562 Base-Backbone interact. energy: -0.240 local terms energy: -162.597595 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -50.543 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: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -528.331473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.331473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.512748 (E_RNA) where: Base-Base interactions energy: -371.708 where: short stacking energy: -143.099 Base-Backbone interact. energy: -0.002 local terms energy: -157.673950 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -519.935352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.935352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.109376 (E_RNA) where: Base-Base interactions energy: -373.296 where: short stacking energy: -144.547 Base-Backbone interact. energy: -0.001 local terms energy: -146.812375 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -504.593403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.593403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.242803 (E_RNA) where: Base-Base interactions energy: -363.272 where: short stacking energy: -139.277 Base-Backbone interact. energy: -0.157 local terms energy: -141.823822 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 0.649 (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: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -490.554100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.554100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.228338 (E_RNA) where: Base-Base interactions energy: -351.851 where: short stacking energy: -133.749 Base-Backbone interact. energy: -0.009 local terms energy: -139.367711 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -488.773284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.773284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.311273 (E_RNA) where: Base-Base interactions energy: -343.368 where: short stacking energy: -126.004 Base-Backbone interact. energy: -0.009 local terms energy: -145.934051 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -44.989 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: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -460.366980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.366980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.619342 (E_RNA) where: Base-Base interactions energy: -345.415 where: short stacking energy: -132.249 Base-Backbone interact. energy: -0.069 local terms energy: -121.135715 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 6.252 (S_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: 366 Temperature: 0.900000 Total energy: -559.143097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.143097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.388831 (E_RNA) where: Base-Base interactions energy: -394.783 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.001 local terms energy: -164.956438 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -547.669435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.669435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.468010 (E_RNA) where: Base-Base interactions energy: -381.603 where: short stacking energy: -151.864 Base-Backbone interact. energy: -0.283 local terms energy: -167.447878 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -545.881557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.881557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.217748 (E_RNA) where: Base-Base interactions energy: -386.455 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.071 local terms energy: -159.691899 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -537.118191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.118191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.547300 (E_RNA) where: Base-Base interactions energy: -383.763 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.282 local terms energy: -153.501611 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -526.339566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.339566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.767972 (E_RNA) where: Base-Base interactions energy: -380.401 where: short stacking energy: -151.316 Base-Backbone interact. energy: -0.001 local terms energy: -146.366212 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -521.568715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.568715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.369425 (E_RNA) where: Base-Base interactions energy: -372.566 where: short stacking energy: -150.518 Base-Backbone interact. energy: -0.281 local terms energy: -149.903033 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -500.615778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.615778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.987897 (E_RNA) where: Base-Base interactions energy: -366.230 where: short stacking energy: -138.887 Base-Backbone interact. energy: -0.016 local terms energy: -134.741654 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -510.013801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.013801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.406533 (E_RNA) where: Base-Base interactions energy: -364.372 where: short stacking energy: -139.551 Base-Backbone interact. energy: -0.002 local terms energy: -146.031774 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -491.246633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.246633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.833231 (E_RNA) where: Base-Base interactions energy: -367.175 where: short stacking energy: -142.862 Base-Backbone interact. energy: -0.253 local terms energy: -124.405496 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -42.985 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: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -481.410838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.410838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.890416 (E_RNA) where: Base-Base interactions energy: -346.542 where: short stacking energy: -134.302 Base-Backbone interact. energy: -0.001 local terms energy: -135.346962 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -46.541 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: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -558.481582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.481582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.624999 (E_RNA) where: Base-Base interactions energy: -400.653 where: short stacking energy: -156.399 Base-Backbone interact. energy: -0.002 local terms energy: -157.970175 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -48.045 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: 367 Temperature: 0.950000 Total energy: -543.454097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.454097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.678490 (E_RNA) where: Base-Base interactions energy: -384.264 where: short stacking energy: -150.104 Base-Backbone interact. energy: -0.001 local terms energy: -159.413899 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -542.615833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.615833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.816702 (E_RNA) where: Base-Base interactions energy: -388.275 where: short stacking energy: -151.790 Base-Backbone interact. energy: -0.005 local terms energy: -154.536784 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.604 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: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -537.174539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.174539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.374489 (E_RNA) where: Base-Base interactions energy: -382.877 where: short stacking energy: -147.913 Base-Backbone interact. energy: -0.000 local terms energy: -154.497273 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -520.684182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.684182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.158566 (E_RNA) where: Base-Base interactions energy: -364.082 where: short stacking energy: -142.501 Base-Backbone interact. energy: -0.000 local terms energy: -157.076040 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -501.059949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.059949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.025445 (E_RNA) where: Base-Base interactions energy: -360.126 where: short stacking energy: -132.627 Base-Backbone interact. energy: -0.058 local terms energy: -141.840580 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.965 (S_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: 367 Temperature: 1.200000 Total energy: -514.293590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.293590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.429670 (E_RNA) where: Base-Base interactions energy: -365.976 where: short stacking energy: -139.968 Base-Backbone interact. energy: -0.005 local terms energy: -148.448514 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -47.597 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: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -479.215873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.215873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.722110 (E_RNA) where: Base-Base interactions energy: -348.500 where: short stacking energy: -128.356 Base-Backbone interact. energy: -0.017 local terms energy: -131.331744 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -502.826958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.826958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.988933 (E_RNA) where: Base-Base interactions energy: -364.013 where: short stacking energy: -143.599 Base-Backbone interact. energy: -0.002 local terms energy: -138.973442 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -46.237 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: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -492.915429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.915429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.195738 (E_RNA) where: Base-Base interactions energy: -354.341 where: short stacking energy: -140.445 Base-Backbone interact. energy: -0.007 local terms energy: -138.847333 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -43.690 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: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -546.248857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.248857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.349216 (E_RNA) where: Base-Base interactions energy: -384.346 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.007 local terms energy: -161.997023 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -538.659457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.659457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.175568 (E_RNA) where: Base-Base interactions energy: -380.230 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.002 local terms energy: -158.944468 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -49.319 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: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -543.724826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.724826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.962668 (E_RNA) where: Base-Base interactions energy: -385.473 where: short stacking energy: -146.746 Base-Backbone interact. energy: -0.001 local terms energy: -158.488969 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.555 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: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -528.169683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.169683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.503768 (E_RNA) where: Base-Base interactions energy: -387.388 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.046 local terms energy: -141.081700 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -518.304521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.304521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.925081 (E_RNA) where: Base-Base interactions energy: -364.627 where: short stacking energy: -149.173 Base-Backbone interact. energy: -0.001 local terms energy: -154.297549 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -509.570733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.570733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.955585 (E_RNA) where: Base-Base interactions energy: -359.232 where: short stacking energy: -135.307 Base-Backbone interact. energy: -0.014 local terms energy: -150.709184 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -514.006996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.006996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.250844 (E_RNA) where: Base-Base interactions energy: -375.180 where: short stacking energy: -146.845 Base-Backbone interact. energy: -0.282 local terms energy: -138.868190 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -496.175827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.175827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.563326 (E_RNA) where: Base-Base interactions energy: -353.090 where: short stacking energy: -135.884 Base-Backbone interact. energy: -0.145 local terms energy: -143.327838 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -43.506 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: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -491.568012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.568012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.003651 (E_RNA) where: Base-Base interactions energy: -353.020 where: short stacking energy: -138.239 Base-Backbone interact. energy: -0.140 local terms energy: -140.833474 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -467.833406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.833406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.355987 (E_RNA) where: Base-Base interactions energy: -353.971 where: short stacking energy: -134.366 Base-Backbone interact. energy: -0.006 local terms energy: -114.378211 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -563.390739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.390739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.574695 (E_RNA) where: Base-Base interactions energy: -392.545 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.005 local terms energy: -171.024546 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -539.294768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.294768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.443163 (E_RNA) where: Base-Base interactions energy: -376.993 where: short stacking energy: -146.054 Base-Backbone interact. energy: -0.008 local terms energy: -162.442369 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -530.009418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.009418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.419548 (E_RNA) where: Base-Base interactions energy: -378.594 where: short stacking energy: -150.136 Base-Backbone interact. energy: -0.001 local terms energy: -151.824849 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -518.812943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.812943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.170983 (E_RNA) where: Base-Base interactions energy: -379.951 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.009 local terms energy: -139.211236 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -520.732239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.732239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.938256 (E_RNA) where: Base-Base interactions energy: -361.712 where: short stacking energy: -140.242 Base-Backbone interact. energy: -0.013 local terms energy: -159.213183 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -44.712 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: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -511.285919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.285919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.512977 (E_RNA) where: Base-Base interactions energy: -371.426 where: short stacking energy: -139.166 Base-Backbone interact. energy: -0.070 local terms energy: -140.016723 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -42.462 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: 369 Temperature: 1.200000 Total energy: -514.718190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.718190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.109515 (E_RNA) where: Base-Base interactions energy: -366.232 where: short stacking energy: -139.803 Base-Backbone interact. energy: -0.066 local terms energy: -149.160340 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -490.326827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.326827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.018673 (E_RNA) where: Base-Base interactions energy: -343.060 where: short stacking energy: -128.175 Base-Backbone interact. energy: -0.637 local terms energy: -147.801836 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -470.225665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.225665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.981308 (E_RNA) where: Base-Base interactions energy: -337.970 where: short stacking energy: -127.816 Base-Backbone interact. energy: -0.112 local terms energy: -132.899262 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -464.929048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.929048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.458020 (E_RNA) where: Base-Base interactions energy: -337.078 where: short stacking energy: -121.098 Base-Backbone interact. energy: -0.029 local terms energy: -128.350993 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -38.327 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: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -553.653354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.653354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.949649 (E_RNA) where: Base-Base interactions energy: -391.524 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.294 local terms energy: -162.131758 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -47.903 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: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -552.732653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.732653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.896290 (E_RNA) where: Base-Base interactions energy: -397.280 where: short stacking energy: -150.403 Base-Backbone interact. energy: -0.004 local terms energy: -155.644198 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -535.819679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.819679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.265759 (E_RNA) where: Base-Base interactions energy: -377.238 where: short stacking energy: -149.359 Base-Backbone interact. energy: -0.004 local terms energy: -159.023718 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -519.295603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.295603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.548999 (E_RNA) where: Base-Base interactions energy: -364.911 where: short stacking energy: -140.807 Base-Backbone interact. energy: -0.039 local terms energy: -154.598543 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -523.416758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.416758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.061444 (E_RNA) where: Base-Base interactions energy: -380.209 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.069 local terms energy: -143.783738 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -525.821115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.821115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.987686 (E_RNA) where: Base-Base interactions energy: -371.258 where: short stacking energy: -140.919 Base-Backbone interact. energy: -0.004 local terms energy: -155.731068 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -497.751091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.751091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.811143 (E_RNA) where: Base-Base interactions energy: -356.229 where: short stacking energy: -139.470 Base-Backbone interact. energy: -0.007 local terms energy: -141.575421 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -47.779 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: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -497.199415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.199415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.303591 (E_RNA) where: Base-Base interactions energy: -362.232 where: short stacking energy: -139.341 Base-Backbone interact. energy: -0.025 local terms energy: -135.165499 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -476.582352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.582352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.902309 (E_RNA) where: Base-Base interactions energy: -337.986 where: short stacking energy: -117.129 Base-Backbone interact. energy: -0.153 local terms energy: -138.763603 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -461.684108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.684108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.225338 (E_RNA) where: Base-Base interactions energy: -335.017 where: short stacking energy: -125.771 Base-Backbone interact. energy: -0.094 local terms energy: -128.158651 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -553.126809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.126809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.427457 (E_RNA) where: Base-Base interactions energy: -397.072 where: short stacking energy: -152.168 Base-Backbone interact. energy: -0.002 local terms energy: -156.354124 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -545.802438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.802438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.069190 (E_RNA) where: Base-Base interactions energy: -385.835 where: short stacking energy: -153.796 Base-Backbone interact. energy: -0.125 local terms energy: -160.109549 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.668 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: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -532.944000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.944000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.169019 (E_RNA) where: Base-Base interactions energy: -382.149 where: short stacking energy: -151.203 Base-Backbone interact. energy: -0.240 local terms energy: -150.780279 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -529.489434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.489434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.165068 (E_RNA) where: Base-Base interactions energy: -370.757 where: short stacking energy: -143.449 Base-Backbone interact. energy: -0.028 local terms energy: -159.380376 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -47.867 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: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -521.726159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.726159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.076702 (E_RNA) where: Base-Base interactions energy: -377.836 where: short stacking energy: -147.852 Base-Backbone interact. energy: -0.016 local terms energy: -144.223797 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -512.201194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.201194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.462785 (E_RNA) where: Base-Base interactions energy: -372.036 where: short stacking energy: -136.184 Base-Backbone interact. energy: -0.003 local terms energy: -140.424505 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -518.958644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.958644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.368965 (E_RNA) where: Base-Base interactions energy: -377.839 where: short stacking energy: -142.865 Base-Backbone interact. energy: -0.001 local terms energy: -142.574917 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -507.286568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.286568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.639811 (E_RNA) where: Base-Base interactions energy: -364.169 where: short stacking energy: -141.519 Base-Backbone interact. energy: -0.038 local terms energy: -143.432360 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -48.049 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: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -456.178304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.178304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.954165 (E_RNA) where: Base-Base interactions energy: -329.592 where: short stacking energy: -121.333 Base-Backbone interact. energy: -0.305 local terms energy: -128.058031 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -452.578806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.578806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.838272 (E_RNA) where: Base-Base interactions energy: -319.463 where: short stacking energy: -115.635 Base-Backbone interact. energy: -0.660 local terms energy: -135.051732 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -553.763924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.763924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.804793 (E_RNA) where: Base-Base interactions energy: -387.707 where: short stacking energy: -148.685 Base-Backbone interact. energy: -0.204 local terms energy: -165.893818 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -48.863 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: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -540.329927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.329927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.867011 (E_RNA) where: Base-Base interactions energy: -383.516 where: short stacking energy: -149.056 Base-Backbone interact. energy: -0.002 local terms energy: -157.349223 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -548.269192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.269192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.541361 (E_RNA) where: Base-Base interactions energy: -385.787 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.151 local terms energy: -162.604275 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -535.351383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.351383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.561058 (E_RNA) where: Base-Base interactions energy: -381.744 where: short stacking energy: -153.107 Base-Backbone interact. energy: -0.001 local terms energy: -153.815623 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -524.036716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.036716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.356428 (E_RNA) where: Base-Base interactions energy: -378.409 where: short stacking energy: -151.309 Base-Backbone interact. energy: -0.004 local terms energy: -146.813241 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -512.742911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.742911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.175828 (E_RNA) where: Base-Base interactions energy: -361.412 where: short stacking energy: -139.319 Base-Backbone interact. energy: -0.000 local terms energy: -151.763642 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -47.990 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: 372 Temperature: 1.200000 Total energy: -516.991137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.991137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.237516 (E_RNA) where: Base-Base interactions energy: -367.113 where: short stacking energy: -145.140 Base-Backbone interact. energy: -0.001 local terms energy: -150.123236 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -47.974 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: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -500.820571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.820571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.729667 (E_RNA) where: Base-Base interactions energy: -365.207 where: short stacking energy: -136.532 Base-Backbone interact. energy: -0.303 local terms energy: -136.219310 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -449.255829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.255829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.656310 (E_RNA) where: Base-Base interactions energy: -323.973 where: short stacking energy: -118.859 Base-Backbone interact. energy: 0.571 local terms energy: -127.290671 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -461.519444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.519444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.250538 (E_RNA) where: Base-Base interactions energy: -333.003 where: short stacking energy: -125.476 Base-Backbone interact. energy: -0.003 local terms energy: -129.244636 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -554.776655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.776655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.857247 (E_RNA) where: Base-Base interactions energy: -393.211 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.162 local terms energy: -161.484517 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -557.526087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.526087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.838067 (E_RNA) where: Base-Base interactions energy: -393.781 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.002 local terms energy: -164.055185 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -546.804517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.804517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.158801 (E_RNA) where: Base-Base interactions energy: -389.830 where: short stacking energy: -155.239 Base-Backbone interact. energy: -0.618 local terms energy: -156.710122 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -535.875418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.875418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.940660 (E_RNA) where: Base-Base interactions energy: -382.110 where: short stacking energy: -145.130 Base-Backbone interact. energy: -0.008 local terms energy: -153.823363 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -45.461 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: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -530.944659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.944659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.185244 (E_RNA) where: Base-Base interactions energy: -385.034 where: short stacking energy: -149.593 Base-Backbone interact. energy: -0.010 local terms energy: -146.429036 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -506.383134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.383134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.665829 (E_RNA) where: Base-Base interactions energy: -365.216 where: short stacking energy: -132.192 Base-Backbone interact. energy: -0.004 local terms energy: -141.445843 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -43.928 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: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -504.725358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.725358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.216499 (E_RNA) where: Base-Base interactions energy: -357.545 where: short stacking energy: -139.222 Base-Backbone interact. energy: -0.102 local terms energy: -148.110944 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -468.927766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.927766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.404226 (E_RNA) where: Base-Base interactions energy: -351.471 where: short stacking energy: -128.121 Base-Backbone interact. energy: -0.026 local terms energy: -118.594509 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -478.863529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.863529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.541187 (E_RNA) where: Base-Base interactions energy: -352.978 where: short stacking energy: -122.980 Base-Backbone interact. energy: 0.243 local terms energy: -126.806445 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -41.483 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: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -439.559706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.559706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.700614 (E_RNA) where: Base-Base interactions energy: -334.531 where: short stacking energy: -129.641 Base-Backbone interact. energy: -0.001 local terms energy: -106.168133 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -9.694 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -37.745 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: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -552.125812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.125812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.309822 (E_RNA) where: Base-Base interactions energy: -391.728 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.123 local terms energy: -160.587471 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -549.419018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.419018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.930927 (E_RNA) where: Base-Base interactions energy: -387.492 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.000 local terms energy: -162.438795 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -546.368494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.368494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.587711 (E_RNA) where: Base-Base interactions energy: -389.944 where: short stacking energy: -154.045 Base-Backbone interact. energy: -0.016 local terms energy: -156.628223 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -48.927 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: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -546.364574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.364574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.609512 (E_RNA) where: Base-Base interactions energy: -387.150 where: short stacking energy: -154.263 Base-Backbone interact. energy: -0.043 local terms energy: -159.416291 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -53.046 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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -529.955476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.955476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.053531 (E_RNA) where: Base-Base interactions energy: -371.405 where: short stacking energy: -144.766 Base-Backbone interact. energy: -0.001 local terms energy: -158.648165 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -513.915551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.915551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.864397 (E_RNA) where: Base-Base interactions energy: -371.700 where: short stacking energy: -145.745 Base-Backbone interact. energy: -0.002 local terms energy: -143.162426 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -486.627949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.627949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.009515 (E_RNA) where: Base-Base interactions energy: -355.189 where: short stacking energy: -122.228 Base-Backbone interact. energy: -0.108 local terms energy: -132.674506 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -489.483427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.483427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.179838 (E_RNA) where: Base-Base interactions energy: -355.870 where: short stacking energy: -139.110 Base-Backbone interact. energy: -0.009 local terms energy: -134.301065 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -474.825777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.825777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.761212 (E_RNA) where: Base-Base interactions energy: -339.977 where: short stacking energy: -127.236 Base-Backbone interact. energy: -0.024 local terms energy: -135.759647 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -471.371979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.371979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.862875 (E_RNA) where: Base-Base interactions energy: -342.744 where: short stacking energy: -129.112 Base-Backbone interact. energy: -0.004 local terms energy: -129.114460 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -554.893201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.893201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.445834 (E_RNA) where: Base-Base interactions energy: -385.659 where: short stacking energy: -152.529 Base-Backbone interact. energy: -0.062 local terms energy: -169.724190 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -542.064307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.064307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.567395 (E_RNA) where: Base-Base interactions energy: -387.840 where: short stacking energy: -148.814 Base-Backbone interact. energy: -0.126 local terms energy: -154.602021 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -541.969152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.969152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.349537 (E_RNA) where: Base-Base interactions energy: -388.562 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.000 local terms energy: -153.787380 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -518.463281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.463281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.875299 (E_RNA) where: Base-Base interactions energy: -378.351 where: short stacking energy: -148.354 Base-Backbone interact. energy: -0.003 local terms energy: -140.521255 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -45.213 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: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -531.875350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.875350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.279206 (E_RNA) where: Base-Base interactions energy: -376.773 where: short stacking energy: -145.904 Base-Backbone interact. energy: -0.005 local terms energy: -155.501478 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -511.622130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.622130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.919272 (E_RNA) where: Base-Base interactions energy: -374.497 where: short stacking energy: -139.996 Base-Backbone interact. energy: -0.275 local terms energy: -137.146695 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -494.375687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.375687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.551728 (E_RNA) where: Base-Base interactions energy: -355.353 where: short stacking energy: -133.649 Base-Backbone interact. energy: -0.231 local terms energy: -140.127176 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -492.993352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.993352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.769639 (E_RNA) where: Base-Base interactions energy: -351.376 where: short stacking energy: -130.273 Base-Backbone interact. energy: -0.036 local terms energy: -142.358185 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -489.492385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.492385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.772193 (E_RNA) where: Base-Base interactions energy: -359.339 where: short stacking energy: -133.460 Base-Backbone interact. energy: -0.009 local terms energy: -130.424681 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -486.904022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.904022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.206374 (E_RNA) where: Base-Base interactions energy: -357.695 where: short stacking energy: -134.326 Base-Backbone interact. energy: -0.043 local terms energy: -129.856746 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.302 (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: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -558.311975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.311975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.801005 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.022 local terms energy: -163.713502 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.159 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: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -546.355138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.355138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.689796 (E_RNA) where: Base-Base interactions energy: -386.897 where: short stacking energy: -149.369 Base-Backbone interact. energy: -0.043 local terms energy: -160.659781 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -536.327952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.327952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.576091 (E_RNA) where: Base-Base interactions energy: -379.274 where: short stacking energy: -147.129 Base-Backbone interact. energy: -0.001 local terms energy: -157.301055 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -535.014532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.014532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.496046 (E_RNA) where: Base-Base interactions energy: -372.682 where: short stacking energy: -148.279 Base-Backbone interact. energy: -0.240 local terms energy: -162.574198 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -47.561 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: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -522.945381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.945381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.409113 (E_RNA) where: Base-Base interactions energy: -377.451 where: short stacking energy: -147.024 Base-Backbone interact. energy: -0.594 local terms energy: -145.723083 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -508.460712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.460712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.047070 (E_RNA) where: Base-Base interactions energy: -357.039 where: short stacking energy: -139.706 Base-Backbone interact. energy: -1.225 local terms energy: -151.080335 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -498.240217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.240217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.752060 (E_RNA) where: Base-Base interactions energy: -362.002 where: short stacking energy: -140.921 Base-Backbone interact. energy: -0.465 local terms energy: -136.284639 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -41.767 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: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -495.569101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.569101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.818565 (E_RNA) where: Base-Base interactions energy: -352.986 where: short stacking energy: -136.538 Base-Backbone interact. energy: -0.343 local terms energy: -142.489385 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -46.097 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: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -495.474074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.474074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.686047 (E_RNA) where: Base-Base interactions energy: -362.123 where: short stacking energy: -141.321 Base-Backbone interact. energy: -0.122 local terms energy: -135.687600 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -485.230422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.230422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.274069 (E_RNA) where: Base-Base interactions energy: -361.449 where: short stacking energy: -139.592 Base-Backbone interact. energy: -0.058 local terms energy: -124.766793 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) out arg RESULTS//1/EGFR_2-70362b7e_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -556.169694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.169694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.570281 (E_RNA) where: Base-Base interactions energy: -395.167 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.001 local terms energy: -161.401730 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -543.470262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.470262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.693338 (E_RNA) where: Base-Base interactions energy: -385.259 where: short stacking energy: -153.184 Base-Backbone interact. energy: -0.027 local terms energy: -158.406687 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -47.969 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: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -546.128277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.128277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.240495 (E_RNA) where: Base-Base interactions energy: -383.654 where: short stacking energy: -147.640 Base-Backbone interact. energy: -0.000 local terms energy: -163.573307 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -532.811506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.811506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.010757 (E_RNA) where: Base-Base interactions energy: -378.785 where: short stacking energy: -143.606 Base-Backbone interact. energy: -0.003 local terms energy: -154.223388 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -526.310310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.310310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.629272 (E_RNA) where: Base-Base interactions energy: -377.052 where: short stacking energy: -141.633 Base-Backbone interact. energy: -0.129 local terms energy: -149.448719 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -502.045163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.045163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.295301 (E_RNA) where: Base-Base interactions energy: -354.161 where: short stacking energy: -144.842 Base-Backbone interact. energy: -0.007 local terms energy: -149.127364 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -48.798 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: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -504.000773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.000773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.354331 (E_RNA) where: Base-Base interactions energy: -361.279 where: short stacking energy: -140.035 Base-Backbone interact. energy: -0.002 local terms energy: -143.073237 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -45.753 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: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -503.412343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.412343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.648942 (E_RNA) where: Base-Base interactions energy: -367.925 where: short stacking energy: -145.872 Base-Backbone interact. energy: -0.010 local terms energy: -135.714005 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -476.025342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.025342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.412305 (E_RNA) where: Base-Base interactions energy: -356.138 where: short stacking energy: -139.826 Base-Backbone interact. energy: -0.301 local terms energy: -119.973547 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -472.681769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.681769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.981402 (E_RNA) where: Base-Base interactions energy: -349.015 where: short stacking energy: -127.221 Base-Backbone interact. energy: -0.488 local terms energy: -123.478824 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -42.071 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE